---
title: "Dashboard"
# author: "Rohan Rao (a.k.a. vopani)"
output: 
  flexdashboard::flex_dashboard:
    vertical_layout: scroll
    orientation: rows
    social: ["menu"]
    theme: yeti
---

This kernel aims to provide some basic interactive visualizations of each molecule type in the dataset.

Feel free to use this kernel for your own work.

.

``` {js}
$('.navbar-inverse').removeClass('navbar-inverse').addClass('navbar-default');
```

```{r setup, include=FALSE}
library(data.table)
library(flexdashboard)
library(ggplot2)
library(highcharter)

train <- fread("../input/train.csv")
test <- fread("../input/test.csv")

structures_0 <- fread("../input/structures.csv")
structures_1 <- copy(structures_0)

setnames(structures_0, names(structures_0)[-1], paste0(names(structures_0)[-1], "_0"))
setnames(structures_1, names(structures_1)[-1], paste0(names(structures_1)[-1], "_1"))

setnames(structures_0, names(structures_0)[-c(1:2)], paste0("structure_", names(structures_0)[-c(1:2)]))
setnames(structures_1, names(structures_1)[-c(1:2)], paste0("structure_", names(structures_1)[-c(1:2)]))

train <- merge(train, structures_0, all.x = T, by = c("molecule_name", "atom_index_0"))
train <- merge(train, structures_1, all.x = T, by = c("molecule_name", "atom_index_1"))

test <- merge(test, structures_0, all.x = T, by = c("molecule_name", "atom_index_0"))
test <- merge(test, structures_1, all.x = T, by = c("molecule_name", "atom_index_1"))

train[, data_flag := "train"]
test[, data_flag := "test"]

train[, atom_dist := sqrt((structure_x_0 - structure_x_1) ^ 2 + (structure_y_0 - structure_y_1) ^ 2 + (structure_z_0 - structure_z_1) ^ 2)]

train_test <- rbind(train, test, use.names = T, fill = T)
train_test[, ":="(atom_index_0 = as.factor(atom_index_0),
                  atom_index_1 = as.factor(atom_index_1),
                  data_flag = as.factor(data_flag))]
```

1JHC
=======================================================================

Row
-------------------------------------

###  Molecule Type {.no-padding}

```{r}
molecule_type <- "1JHC"
valueBox(molecule_type, icon = "fa-globe", color = "rgb(200,100,100)")
```

### Rows in train {.no-padding}

```{r}
train_type <- train[type == molecule_type]
valueBox(nrow(train_type), icon = "fa-table", color = "rgb(100,200,100)")
```

### Rows in test {.no-padding}

```{r}
test_type <- test[type == molecule_type]
valueBox(nrow(test_type), icon = "fa-table", color = "rgb(100,200,100)")
```

### Mean scalar coupling constant {.no-padding}

```{r}
train_test_type <- train_test[type == molecule_type]
valueBox(round(mean(train_type$scalar_coupling_constant), 2), icon = "fa-chart-bar", color = "rgb(100,100,200)")
```

Row
-------------------------------------

### Scalar Coupling Constant {.no-padding}

```{r}
hchart(train_type$scalar_coupling_constant, name = "Scalar Coupling Constant")
```

### Correlation Matrix
```{r}
hchart(cor(train_type[, -c("id", "molecule_name", "type", "structure_atom_0", "structure_atom_1", "data_flag"), with = F]))
```

Row
-------------------------------------

### Atom Index 0

```{r}
ai_0 <- train_test_type[, .(count = .N), .(atom_index_0, data_flag)]
setorder(ai_0, atom_index_0)
hchart(ai_0, "line", hcaes(x = atom_index_0, y = count, group = data_flag))
```

### Atom Index 1

```{r}
ai_1 <- train_test_type[, .(count = .N), .(atom_index_1, data_flag)]
setorder(ai_1, atom_index_1)
hchart(ai_1, "line", hcaes(x = atom_index_1, y = count, group = data_flag))
```

Row
-------------------------------------

### Structure of x of atom index 0 in train {.no-padding}

```{r}
hchart(train_type$structure_x_0, color = "#d35400", name = "structure_x_0 (train)")
```

### Structure of x of atom index 0 in test {.no-padding}

```{r}
hchart(test_type$structure_x_0, color = "#000000", name = "structure_x_0 (test)")
```

Row
-------------------------------------

### Structure of y of atom index 0 in train {.no-padding}

```{r}
hchart(train_type$structure_y_0, color = "#d35400", name = "structure_y_0 (train)")
```

### Structure of y of atom index 0 in test {.no-padding}

```{r}
hchart(test_type$structure_y_0, color = "#000000", name = "structure_y_0 (test)")
```

Row
-------------------------------------

### Structure of z of atom index 0 in train {.no-padding}

```{r}
hchart(train_type$structure_z_0, color = "#d35400", name = "structure_z_0 (train)")
```

### Structure of z of atom index 0 in test {.no-padding}

```{r}
hchart(test_type$structure_z_0, color = "#000000", name = "structure_z_0 (test)")
```

Row
-------------------------------------

### Structure of x of atom index 1 in train {.no-padding}

```{r}
hchart(train_type$structure_x_1, color = "#d35400", name = "structure_x_1 (train)")
```

### Structure of x of atom index 1 in test {.no-padding}

```{r}
hchart(test_type$structure_x_1, color = "#000000", name = "structure_x_1 (test)")
```

Row
-------------------------------------

### Structure of y of atom index 1 in train {.no-padding}

```{r}
hchart(train_type$structure_y_1, color = "#d35400", name = "structure_y_1 (train)")
```

### Structure of y of atom index 1 in test {.no-padding}

```{r}
hchart(test_type$structure_y_1, color = "#000000", name = "structure_y_1 (test)")
```

Row
-------------------------------------

### Structure of z of atom index 1 in train {.no-padding}

```{r}
hchart(train_type$structure_z_1, color = "#d35400", name = "structure_z_1 (train)")
```

### Structure of z of atom index 1 in test {.no-padding}

```{r}
hchart(test_type$structure_z_1, color = "#000000", name = "structure_z_1 (test)")
```

1JHN
=======================================================================

Row
-------------------------------------

###  Molecule Type {.no-padding}

```{r}
molecule_type <- "1JHN"
valueBox(molecule_type, icon = "fa-globe", color = "rgb(200,100,100)")
```

### Rows in train {.no-padding}

```{r}
train_type <- train[type == molecule_type]
valueBox(nrow(train_type), icon = "fa-table", color = "rgb(100,200,100)")
```

### Rows in test {.no-padding}

```{r}
test_type <- test[type == molecule_type]
valueBox(nrow(test_type), icon = "fa-table", color = "rgb(100,200,100)")
```

### Mean scalar coupling constant {.no-padding}

```{r}
train_test_type <- train_test[type == molecule_type]
valueBox(round(mean(train_type$scalar_coupling_constant), 2), icon = "fa-chart-bar", color = "rgb(100,100,200)")
```

Row
-------------------------------------

### Scalar Coupling Constant {.no-padding}

```{r}
hchart(train_type$scalar_coupling_constant, name = "Scalar Coupling Constant")
```

### Correlation Matrix
```{r}
hchart(cor(train_type[, -c("id", "molecule_name", "type", "structure_atom_0", "structure_atom_1", "data_flag"), with = F]))
```

Row
-------------------------------------

### Atom Index 0

```{r}
ai_0 <- train_test_type[, .(count = .N), .(atom_index_0, data_flag)]
setorder(ai_0, atom_index_0)
hchart(ai_0, "line", hcaes(x = atom_index_0, y = count, group = data_flag))
```

### Atom Index 1

```{r}
ai_1 <- train_test_type[, .(count = .N), .(atom_index_1, data_flag)]
setorder(ai_1, atom_index_1)
hchart(ai_1, "line", hcaes(x = atom_index_1, y = count, group = data_flag))
```

Row
-------------------------------------

### Structure of x of atom index 0 in train {.no-padding}

```{r}
hchart(train_type$structure_x_0, color = "#d35400", name = "structure_x_0 (train)")
```

### Structure of x of atom index 0 in test {.no-padding}

```{r}
hchart(test_type$structure_x_0, color = "#000000", name = "structure_x_0 (test)")
```

Row
-------------------------------------

### Structure of y of atom index 0 in train {.no-padding}

```{r}
hchart(train_type$structure_y_0, color = "#d35400", name = "structure_y_0 (train)")
```

### Structure of y of atom index 0 in test {.no-padding}

```{r}
hchart(test_type$structure_y_0, color = "#000000", name = "structure_y_0 (test)")
```

Row
-------------------------------------

### Structure of z of atom index 0 in train {.no-padding}

```{r}
hchart(train_type$structure_z_0, color = "#d35400", name = "structure_z_0 (train)")
```

### Structure of z of atom index 0 in test {.no-padding}

```{r}
hchart(test_type$structure_z_0, color = "#000000", name = "structure_z_0 (test)")
```

Row
-------------------------------------

### Structure of x of atom index 1 in train {.no-padding}

```{r}
hchart(train_type$structure_x_1, color = "#d35400", name = "structure_x_1 (train)")
```

### Structure of x of atom index 1 in test {.no-padding}

```{r}
hchart(test_type$structure_x_1, color = "#000000", name = "structure_x_1 (test)")
```

Row
-------------------------------------

### Structure of y of atom index 1 in train {.no-padding}

```{r}
hchart(train_type$structure_y_1, color = "#d35400", name = "structure_y_1 (train)")
```

### Structure of y of atom index 1 in test {.no-padding}

```{r}
hchart(test_type$structure_y_1, color = "#000000", name = "structure_y_1 (test)")
```

Row
-------------------------------------

### Structure of z of atom index 1 in train {.no-padding}

```{r}
hchart(train_type$structure_z_1, color = "#d35400", name = "structure_z_1 (train)")
```

### Structure of z of atom index 1 in test {.no-padding}

```{r}
hchart(test_type$structure_z_1, color = "#000000", name = "structure_z_1 (test)")
```

2JHC
=======================================================================

Row
-------------------------------------

###  Molecule Type {.no-padding}

```{r}
molecule_type <- "2JHC"
valueBox(molecule_type, icon = "fa-globe", color = "rgb(200,100,100)")
```

### Rows in train {.no-padding}

```{r}
train_type <- train[type == molecule_type]
valueBox(nrow(train_type), icon = "fa-table", color = "rgb(100,200,100)")
```

### Rows in test {.no-padding}

```{r}
test_type <- test[type == molecule_type]
valueBox(nrow(test_type), icon = "fa-table", color = "rgb(100,200,100)")
```

### Mean scalar coupling constant {.no-padding}

```{r}
train_test_type <- train_test[type == molecule_type]
valueBox(round(mean(train_type$scalar_coupling_constant), 2), icon = "fa-chart-bar", color = "rgb(100,100,200)")
```

Row
-------------------------------------

### Scalar Coupling Constant {.no-padding}

```{r}
hchart(train_type$scalar_coupling_constant, name = "Scalar Coupling Constant")
```

### Correlation Matrix
```{r}
hchart(cor(train_type[, -c("id", "molecule_name", "type", "structure_atom_0", "structure_atom_1", "data_flag"), with = F]))
```

Row
-------------------------------------

### Atom Index 0

```{r}
ai_0 <- train_test_type[, .(count = .N), .(atom_index_0, data_flag)]
setorder(ai_0, atom_index_0)
hchart(ai_0, "line", hcaes(x = atom_index_0, y = count, group = data_flag))
```

### Atom Index 1

```{r}
ai_1 <- train_test_type[, .(count = .N), .(atom_index_1, data_flag)]
setorder(ai_1, atom_index_1)
hchart(ai_1, "line", hcaes(x = atom_index_1, y = count, group = data_flag))
```

Row
-------------------------------------

### Structure of x of atom index 0 in train {.no-padding}

```{r}
hchart(train_type$structure_x_0, color = "#d35400", name = "structure_x_0 (train)")
```

### Structure of x of atom index 0 in test {.no-padding}

```{r}
hchart(test_type$structure_x_0, color = "#000000", name = "structure_x_0 (test)")
```

Row
-------------------------------------

### Structure of y of atom index 0 in train {.no-padding}

```{r}
hchart(train_type$structure_y_0, color = "#d35400", name = "structure_y_0 (train)")
```

### Structure of y of atom index 0 in test {.no-padding}

```{r}
hchart(test_type$structure_y_0, color = "#000000", name = "structure_y_0 (test)")
```

Row
-------------------------------------

### Structure of z of atom index 0 in train {.no-padding}

```{r}
hchart(train_type$structure_z_0, color = "#d35400", name = "structure_z_0 (train)")
```

### Structure of z of atom index 0 in test {.no-padding}

```{r}
hchart(test_type$structure_z_0, color = "#000000", name = "structure_z_0 (test)")
```

Row
-------------------------------------

### Structure of x of atom index 1 in train {.no-padding}

```{r}
hchart(train_type$structure_x_1, color = "#d35400", name = "structure_x_1 (train)")
```

### Structure of x of atom index 1 in test {.no-padding}

```{r}
hchart(test_type$structure_x_1, color = "#000000", name = "structure_x_1 (test)")
```

Row
-------------------------------------

### Structure of y of atom index 1 in train {.no-padding}

```{r}
hchart(train_type$structure_y_1, color = "#d35400", name = "structure_y_1 (train)")
```

### Structure of y of atom index 1 in test {.no-padding}

```{r}
hchart(test_type$structure_y_1, color = "#000000", name = "structure_y_1 (test)")
```

Row
-------------------------------------

### Structure of z of atom index 1 in train {.no-padding}

```{r}
hchart(train_type$structure_z_1, color = "#d35400", name = "structure_z_1 (train)")
```

### Structure of z of atom index 1 in test {.no-padding}

```{r}
hchart(test_type$structure_z_1, color = "#000000", name = "structure_z_1 (test)")
```

2JHH
=======================================================================

Row
-------------------------------------

###  Molecule Type {.no-padding}

```{r}
molecule_type <- "2JHH"
valueBox(molecule_type, icon = "fa-globe", color = "rgb(200,100,100)")
```

### Rows in train {.no-padding}

```{r}
train_type <- train[type == molecule_type]
valueBox(nrow(train_type), icon = "fa-table", color = "rgb(100,200,100)")
```

### Rows in test {.no-padding}

```{r}
test_type <- test[type == molecule_type]
valueBox(nrow(test_type), icon = "fa-table", color = "rgb(100,200,100)")
```

### Mean scalar coupling constant {.no-padding}

```{r}
train_test_type <- train_test[type == molecule_type]
valueBox(round(mean(train_type$scalar_coupling_constant), 2), icon = "fa-chart-bar", color = "rgb(100,100,200)")
```

Row
-------------------------------------

### Scalar Coupling Constant {.no-padding}

```{r}
hchart(train_type$scalar_coupling_constant, name = "Scalar Coupling Constant")
```

### Correlation Matrix
```{r}
hchart(cor(train_type[, -c("id", "molecule_name", "type", "structure_atom_0", "structure_atom_1", "data_flag"), with = F]))
```

Row
-------------------------------------

### Atom Index 0

```{r}
ai_0 <- train_test_type[, .(count = .N), .(atom_index_0, data_flag)]
setorder(ai_0, atom_index_0)
hchart(ai_0, "line", hcaes(x = atom_index_0, y = count, group = data_flag))
```

### Atom Index 1

```{r}
ai_1 <- train_test_type[, .(count = .N), .(atom_index_1, data_flag)]
setorder(ai_1, atom_index_1)
hchart(ai_1, "line", hcaes(x = atom_index_1, y = count, group = data_flag))
```

Row
-------------------------------------

### Structure of x of atom index 0 in train {.no-padding}

```{r}
hchart(train_type$structure_x_0, color = "#d35400", name = "structure_x_0 (train)")
```

### Structure of x of atom index 0 in test {.no-padding}

```{r}
hchart(test_type$structure_x_0, color = "#000000", name = "structure_x_0 (test)")
```

Row
-------------------------------------

### Structure of y of atom index 0 in train {.no-padding}

```{r}
hchart(train_type$structure_y_0, color = "#d35400", name = "structure_y_0 (train)")
```

### Structure of y of atom index 0 in test {.no-padding}

```{r}
hchart(test_type$structure_y_0, color = "#000000", name = "structure_y_0 (test)")
```

Row
-------------------------------------

### Structure of z of atom index 0 in train {.no-padding}

```{r}
hchart(train_type$structure_z_0, color = "#d35400", name = "structure_z_0 (train)")
```

### Structure of z of atom index 0 in test {.no-padding}

```{r}
hchart(test_type$structure_z_0, color = "#000000", name = "structure_z_0 (test)")
```

Row
-------------------------------------

### Structure of x of atom index 1 in train {.no-padding}

```{r}
hchart(train_type$structure_x_1, color = "#d35400", name = "structure_x_1 (train)")
```

### Structure of x of atom index 1 in test {.no-padding}

```{r}
hchart(test_type$structure_x_1, color = "#000000", name = "structure_x_1 (test)")
```

Row
-------------------------------------

### Structure of y of atom index 1 in train {.no-padding}

```{r}
hchart(train_type$structure_y_1, color = "#d35400", name = "structure_y_1 (train)")
```

### Structure of y of atom index 1 in test {.no-padding}

```{r}
hchart(test_type$structure_y_1, color = "#000000", name = "structure_y_1 (test)")
```

Row
-------------------------------------

### Structure of z of atom index 1 in train {.no-padding}

```{r}
hchart(train_type$structure_z_1, color = "#d35400", name = "structure_z_1 (train)")
```

### Structure of z of atom index 1 in test {.no-padding}

```{r}
hchart(test_type$structure_z_1, color = "#000000", name = "structure_z_1 (test)")
```

2JHN
=======================================================================

Row
-------------------------------------

###  Molecule Type {.no-padding}

```{r}
molecule_type <- "2JHN"
valueBox(molecule_type, icon = "fa-globe", color = "rgb(200,100,100)")
```

### Rows in train {.no-padding}

```{r}
train_type <- train[type == molecule_type]
valueBox(nrow(train_type), icon = "fa-table", color = "rgb(100,200,100)")
```

### Rows in test {.no-padding}

```{r}
test_type <- test[type == molecule_type]
valueBox(nrow(test_type), icon = "fa-table", color = "rgb(100,200,100)")
```

### Mean scalar coupling constant {.no-padding}

```{r}
train_test_type <- train_test[type == molecule_type]
valueBox(round(mean(train_type$scalar_coupling_constant), 2), icon = "fa-chart-bar", color = "rgb(100,100,200)")
```

Row
-------------------------------------

### Scalar Coupling Constant {.no-padding}

```{r}
hchart(train_type$scalar_coupling_constant, name = "Scalar Coupling Constant")
```

### Correlation Matrix
```{r}
hchart(cor(train_type[, -c("id", "molecule_name", "type", "structure_atom_0", "structure_atom_1", "data_flag"), with = F]))
```

Row
-------------------------------------

### Atom Index 0

```{r}
ai_0 <- train_test_type[, .(count = .N), .(atom_index_0, data_flag)]
setorder(ai_0, atom_index_0)
hchart(ai_0, "line", hcaes(x = atom_index_0, y = count, group = data_flag))
```

### Atom Index 1

```{r}
ai_1 <- train_test_type[, .(count = .N), .(atom_index_1, data_flag)]
setorder(ai_1, atom_index_1)
hchart(ai_1, "line", hcaes(x = atom_index_1, y = count, group = data_flag))
```

Row
-------------------------------------

### Structure of x of atom index 0 in train {.no-padding}

```{r}
hchart(train_type$structure_x_0, color = "#d35400", name = "structure_x_0 (train)")
```

### Structure of x of atom index 0 in test {.no-padding}

```{r}
hchart(test_type$structure_x_0, color = "#000000", name = "structure_x_0 (test)")
```

Row
-------------------------------------

### Structure of y of atom index 0 in train {.no-padding}

```{r}
hchart(train_type$structure_y_0, color = "#d35400", name = "structure_y_0 (train)")
```

### Structure of y of atom index 0 in test {.no-padding}

```{r}
hchart(test_type$structure_y_0, color = "#000000", name = "structure_y_0 (test)")
```

Row
-------------------------------------

### Structure of z of atom index 0 in train {.no-padding}

```{r}
hchart(train_type$structure_z_0, color = "#d35400", name = "structure_z_0 (train)")
```

### Structure of z of atom index 0 in test {.no-padding}

```{r}
hchart(test_type$structure_z_0, color = "#000000", name = "structure_z_0 (test)")
```

Row
-------------------------------------

### Structure of x of atom index 1 in train {.no-padding}

```{r}
hchart(train_type$structure_x_1, color = "#d35400", name = "structure_x_1 (train)")
```

### Structure of x of atom index 1 in test {.no-padding}

```{r}
hchart(test_type$structure_x_1, color = "#000000", name = "structure_x_1 (test)")
```

Row
-------------------------------------

### Structure of y of atom index 1 in train {.no-padding}

```{r}
hchart(train_type$structure_y_1, color = "#d35400", name = "structure_y_1 (train)")
```

### Structure of y of atom index 1 in test {.no-padding}

```{r}
hchart(test_type$structure_y_1, color = "#000000", name = "structure_y_1 (test)")
```

Row
-------------------------------------

### Structure of z of atom index 1 in train {.no-padding}

```{r}
hchart(train_type$structure_z_1, color = "#d35400", name = "structure_z_1 (train)")
```

### Structure of z of atom index 1 in test {.no-padding}

```{r}
hchart(test_type$structure_z_1, color = "#000000", name = "structure_z_1 (test)")
```

3JHC
=======================================================================

Row
-------------------------------------

###  Molecule Type {.no-padding}

```{r}
molecule_type <- "3JHC"
valueBox(molecule_type, icon = "fa-globe", color = "rgb(200,100,100)")
```

### Rows in train {.no-padding}

```{r}
train_type <- train[type == molecule_type]
valueBox(nrow(train_type), icon = "fa-table", color = "rgb(100,200,100)")
```

### Rows in test {.no-padding}

```{r}
test_type <- test[type == molecule_type]
valueBox(nrow(test_type), icon = "fa-table", color = "rgb(100,200,100)")
```

### Mean scalar coupling constant {.no-padding}

```{r}
train_test_type <- train_test[type == molecule_type]
valueBox(round(mean(train_type$scalar_coupling_constant), 2), icon = "fa-chart-bar", color = "rgb(100,100,200)")
```

Row
-------------------------------------

### Scalar Coupling Constant {.no-padding}

```{r}
hchart(train_type$scalar_coupling_constant, name = "Scalar Coupling Constant")
```

### Correlation Matrix
```{r}
hchart(cor(train_type[, -c("id", "molecule_name", "type", "structure_atom_0", "structure_atom_1", "data_flag"), with = F]))
```

Row
-------------------------------------

### Atom Index 0

```{r}
ai_0 <- train_test_type[, .(count = .N), .(atom_index_0, data_flag)]
setorder(ai_0, atom_index_0)
hchart(ai_0, "line", hcaes(x = atom_index_0, y = count, group = data_flag))
```

### Atom Index 1

```{r}
ai_1 <- train_test_type[, .(count = .N), .(atom_index_1, data_flag)]
setorder(ai_1, atom_index_1)
hchart(ai_1, "line", hcaes(x = atom_index_1, y = count, group = data_flag))
```

Row
-------------------------------------

### Structure of x of atom index 0 in train {.no-padding}

```{r}
hchart(train_type$structure_x_0, color = "#d35400", name = "structure_x_0 (train)")
```

### Structure of x of atom index 0 in test {.no-padding}

```{r}
hchart(test_type$structure_x_0, color = "#000000", name = "structure_x_0 (test)")
```

Row
-------------------------------------

### Structure of y of atom index 0 in train {.no-padding}

```{r}
hchart(train_type$structure_y_0, color = "#d35400", name = "structure_y_0 (train)")
```

### Structure of y of atom index 0 in test {.no-padding}

```{r}
hchart(test_type$structure_y_0, color = "#000000", name = "structure_y_0 (test)")
```

Row
-------------------------------------

### Structure of z of atom index 0 in train {.no-padding}

```{r}
hchart(train_type$structure_z_0, color = "#d35400", name = "structure_z_0 (train)")
```

### Structure of z of atom index 0 in test {.no-padding}

```{r}
hchart(test_type$structure_z_0, color = "#000000", name = "structure_z_0 (test)")
```

Row
-------------------------------------

### Structure of x of atom index 1 in train {.no-padding}

```{r}
hchart(train_type$structure_x_1, color = "#d35400", name = "structure_x_1 (train)")
```

### Structure of x of atom index 1 in test {.no-padding}

```{r}
hchart(test_type$structure_x_1, color = "#000000", name = "structure_x_1 (test)")
```

Row
-------------------------------------

### Structure of y of atom index 1 in train {.no-padding}

```{r}
hchart(train_type$structure_y_1, color = "#d35400", name = "structure_y_1 (train)")
```

### Structure of y of atom index 1 in test {.no-padding}

```{r}
hchart(test_type$structure_y_1, color = "#000000", name = "structure_y_1 (test)")
```

Row
-------------------------------------

### Structure of z of atom index 1 in train {.no-padding}

```{r}
hchart(train_type$structure_z_1, color = "#d35400", name = "structure_z_1 (train)")
```

### Structure of z of atom index 1 in test {.no-padding}

```{r}
hchart(test_type$structure_z_1, color = "#000000", name = "structure_z_1 (test)")
```

3JHH
=======================================================================

Row
-------------------------------------

###  Molecule Type {.no-padding}

```{r}
molecule_type <- "3JHH"
valueBox(molecule_type, icon = "fa-globe", color = "rgb(200,100,100)")
```

### Rows in train {.no-padding}

```{r}
train_type <- train[type == molecule_type]
valueBox(nrow(train_type), icon = "fa-table", color = "rgb(100,200,100)")
```

### Rows in test {.no-padding}

```{r}
test_type <- test[type == molecule_type]
valueBox(nrow(test_type), icon = "fa-table", color = "rgb(100,200,100)")
```

### Mean scalar coupling constant {.no-padding}

```{r}
train_test_type <- train_test[type == molecule_type]
valueBox(round(mean(train_type$scalar_coupling_constant), 2), icon = "fa-chart-bar", color = "rgb(100,100,200)")
```

Row
-------------------------------------

### Scalar Coupling Constant {.no-padding}

```{r}
hchart(train_type$scalar_coupling_constant, name = "Scalar Coupling Constant")
```

### Correlation Matrix
```{r}
hchart(cor(train_type[, -c("id", "molecule_name", "type", "structure_atom_0", "structure_atom_1", "data_flag"), with = F]))
```

Row
-------------------------------------

### Atom Index 0

```{r}
ai_0 <- train_test_type[, .(count = .N), .(atom_index_0, data_flag)]
setorder(ai_0, atom_index_0)
hchart(ai_0, "line", hcaes(x = atom_index_0, y = count, group = data_flag))
```

### Atom Index 1

```{r}
ai_1 <- train_test_type[, .(count = .N), .(atom_index_1, data_flag)]
setorder(ai_1, atom_index_1)
hchart(ai_1, "line", hcaes(x = atom_index_1, y = count, group = data_flag))
```

Row
-------------------------------------

### Structure of x of atom index 0 in train {.no-padding}

```{r}
hchart(train_type$structure_x_0, color = "#d35400", name = "structure_x_0 (train)")
```

### Structure of x of atom index 0 in test {.no-padding}

```{r}
hchart(test_type$structure_x_0, color = "#000000", name = "structure_x_0 (test)")
```

Row
-------------------------------------

### Structure of y of atom index 0 in train {.no-padding}

```{r}
hchart(train_type$structure_y_0, color = "#d35400", name = "structure_y_0 (train)")
```

### Structure of y of atom index 0 in test {.no-padding}

```{r}
hchart(test_type$structure_y_0, color = "#000000", name = "structure_y_0 (test)")
```

Row
-------------------------------------

### Structure of z of atom index 0 in train {.no-padding}

```{r}
hchart(train_type$structure_z_0, color = "#d35400", name = "structure_z_0 (train)")
```

### Structure of z of atom index 0 in test {.no-padding}

```{r}
hchart(test_type$structure_z_0, color = "#000000", name = "structure_z_0 (test)")
```

Row
-------------------------------------

### Structure of x of atom index 1 in train {.no-padding}

```{r}
hchart(train_type$structure_x_1, color = "#d35400", name = "structure_x_1 (train)")
```

### Structure of x of atom index 1 in test {.no-padding}

```{r}
hchart(test_type$structure_x_1, color = "#000000", name = "structure_x_1 (test)")
```

Row
-------------------------------------

### Structure of y of atom index 1 in train {.no-padding}

```{r}
hchart(train_type$structure_y_1, color = "#d35400", name = "structure_y_1 (train)")
```

### Structure of y of atom index 1 in test {.no-padding}

```{r}
hchart(test_type$structure_y_1, color = "#000000", name = "structure_y_1 (test)")
```

Row
-------------------------------------

### Structure of z of atom index 1 in train {.no-padding}

```{r}
hchart(train_type$structure_z_1, color = "#d35400", name = "structure_z_1 (train)")
```

### Structure of z of atom index 1 in test {.no-padding}

```{r}
hchart(test_type$structure_z_1, color = "#000000", name = "structure_z_1 (test)")
```

3JHN
=======================================================================

Row
-------------------------------------

###  Molecule Type {.no-padding}

```{r}
molecule_type <- "3JHN"
valueBox(molecule_type, icon = "fa-globe", color = "rgb(200,100,100)")
```

### Rows in train {.no-padding}

```{r}
train_type <- train[type == molecule_type]
valueBox(nrow(train_type), icon = "fa-table", color = "rgb(100,200,100)")
```

### Rows in test {.no-padding}

```{r}
test_type <- test[type == molecule_type]
valueBox(nrow(test_type), icon = "fa-table", color = "rgb(100,200,100)")
```

### Mean scalar coupling constant {.no-padding}

```{r}
train_test_type <- train_test[type == molecule_type]
valueBox(round(mean(train_type$scalar_coupling_constant), 2), icon = "fa-chart-bar", color = "rgb(100,100,200)")
```

Row
-------------------------------------

### Scalar Coupling Constant {.no-padding}

```{r}
hchart(train_type$scalar_coupling_constant, name = "Scalar Coupling Constant")
```

### Correlation Matrix
```{r}
hchart(cor(train_type[, -c("id", "molecule_name", "type", "structure_atom_0", "structure_atom_1", "data_flag"), with = F]))
```

Row
-------------------------------------

### Atom Index 0

```{r}
ai_0 <- train_test_type[, .(count = .N), .(atom_index_0, data_flag)]
setorder(ai_0, atom_index_0)
hchart(ai_0, "line", hcaes(x = atom_index_0, y = count, group = data_flag))
```

### Atom Index 1

```{r}
ai_1 <- train_test_type[, .(count = .N), .(atom_index_1, data_flag)]
setorder(ai_1, atom_index_1)
hchart(ai_1, "line", hcaes(x = atom_index_1, y = count, group = data_flag))
```

Row
-------------------------------------

### Structure of x of atom index 0 in train {.no-padding}

```{r}
hchart(train_type$structure_x_0, color = "#d35400", name = "structure_x_0 (train)")
```

### Structure of x of atom index 0 in test {.no-padding}

```{r}
hchart(test_type$structure_x_0, color = "#000000", name = "structure_x_0 (test)")
```

Row
-------------------------------------

### Structure of y of atom index 0 in train {.no-padding}

```{r}
hchart(train_type$structure_y_0, color = "#d35400", name = "structure_y_0 (train)")
```

### Structure of y of atom index 0 in test {.no-padding}

```{r}
hchart(test_type$structure_y_0, color = "#000000", name = "structure_y_0 (test)")
```

Row
-------------------------------------

### Structure of z of atom index 0 in train {.no-padding}

```{r}
hchart(train_type$structure_z_0, color = "#d35400", name = "structure_z_0 (train)")
```

### Structure of z of atom index 0 in test {.no-padding}

```{r}
hchart(test_type$structure_z_0, color = "#000000", name = "structure_z_0 (test)")
```

Row
-------------------------------------

### Structure of x of atom index 1 in train {.no-padding}

```{r}
hchart(train_type$structure_x_1, color = "#d35400", name = "structure_x_1 (train)")
```

### Structure of x of atom index 1 in test {.no-padding}

```{r}
hchart(test_type$structure_x_1, color = "#000000", name = "structure_x_1 (test)")
```

Row
-------------------------------------

### Structure of y of atom index 1 in train {.no-padding}

```{r}
hchart(train_type$structure_y_1, color = "#d35400", name = "structure_y_1 (train)")
```

### Structure of y of atom index 1 in test {.no-padding}

```{r}
hchart(test_type$structure_y_1, color = "#000000", name = "structure_y_1 (test)")
```

Row
-------------------------------------

### Structure of z of atom index 1 in train {.no-padding}

```{r}
hchart(train_type$structure_z_1, color = "#d35400", name = "structure_z_1 (train)")
```

### Structure of z of atom index 1 in test {.no-padding}

```{r}
hchart(test_type$structure_z_1, color = "#000000", name = "structure_z_1 (test)")
```

About {data-icon="fa-info-circle"}
=======================================================================

Column
-------------------------------------

###

**Thank You** for checking out my kernel!   
Feel free to use this kernel for your own work.

A lot more analysis, visualizations and features can be built on this dataset, to be used in models to improve performance.
Since most of the distributions are similar across train and test data, it is likely to have CV consistent with public and private LB.

If you're looking for a starter code in R, please check out my starter kernel in R [here](https://www.kaggle.com/rohanrao/eda-features-xgboost-starter-code-in-r).

Any feedback is welcome!