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kyleabeauchamp/ExperimentalData.ipynb

Last active August 29, 2015 13:57
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Examples for EXPT data
Raw
ala3_chemical_shifts.csv
atom resSeq temperature pressure value uncertainty
HA 2 300 1.0 4.0 1.0
Raw
ala3_chemical_shifts.txt
atom resSeq temperature pressure value uncertainty
HA 2 300 1.0 4.0 1.0
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Raw
ExperimentalData.ipynb
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Space Delim.ipynb
{
"metadata": {
"name": ""
},
"nbformat": 3,
"nbformat_minor": 0,
"worksheets": [
{
"cells": [
{
"cell_type": "code",
"collapsed": false,
"input": [
"import pandas as pd"
],
"language": "python",
"metadata": {},
"outputs": [],
"prompt_number": 1
},
{
"cell_type": "code",
"collapsed": false,
"input": [
"water = pd.read_csv(\"./waterdata.txt\", delim_whitespace=True)\n",
"water[\"system\"] = \"waterbox\"\n",
"water"
],
"language": "python",
"metadata": {},
"outputs": [
{
"html": [
"<div style=\"max-height:1000px;max-width:1500px;overflow:auto;\">\n",
"<table border=\"1\" class=\"dataframe\">\n",
" <thead>\n",
" <tr style=\"text-align: right;\">\n",
" <th></th>\n",
" <th>observable</th>\n",
" <th>value</th>\n",
" <th>uncertainty</th>\n",
" <th>temperature</th>\n",
" <th>pressure</th>\n",
" <th>system</th>\n",
" </tr>\n",
" </thead>\n",
" <tbody>\n",
" <tr>\n",
" <th>0</th>\n",
" <td> diffusion_constant</td>\n",
" <td> 4.8</td>\n",
" <td> 1</td>\n",
" <td> 300</td>\n",
" <td> 1</td>\n",
" <td> waterbox</td>\n",
" </tr>\n",
" </tbody>\n",
"</table>\n",
"<p>1 rows \u00d7 6 columns</p>\n",
"</div>"
],
"metadata": {},
"output_type": "pyout",
"prompt_number": 2,
"text": [
" observable value uncertainty temperature pressure system\n",
"0 diffusion_constant 4.8 1 300 1 waterbox\n",
"\n",
"[1 rows x 6 columns]"
]
}
],
"prompt_number": 2
},
{
"cell_type": "code",
"collapsed": false,
"input": [
"ala3 = pd.read_csv(\"./ala3_chemical_shifts.txt\", delim_whitespace=True)\n",
"ala3[\"system\"] = \"ALA3\"\n",
"ala3[\"observable\"] = \"chemical_shift\"\n",
"ala3"
],
"language": "python",
"metadata": {},
"outputs": [
{
"html": [
"<div style=\"max-height:1000px;max-width:1500px;overflow:auto;\">\n",
"<table border=\"1\" class=\"dataframe\">\n",
" <thead>\n",
" <tr style=\"text-align: right;\">\n",
" <th></th>\n",
" <th>atom</th>\n",
" <th>resSeq</th>\n",
" <th>temperature</th>\n",
" <th>pressure</th>\n",
" <th>value</th>\n",
" <th>uncertainty</th>\n",
" <th>system</th>\n",
" <th>observable</th>\n",
" </tr>\n",
" </thead>\n",
" <tbody>\n",
" <tr>\n",
" <th>0</th>\n",
" <td> HA</td>\n",
" <td> 2</td>\n",
" <td> 300</td>\n",
" <td> 1</td>\n",
" <td> 4</td>\n",
" <td> 1</td>\n",
" <td> ALA3</td>\n",
" <td> chemical_shift</td>\n",
" </tr>\n",
" </tbody>\n",
"</table>\n",
"<p>1 rows \u00d7 8 columns</p>\n",
"</div>"
],
"metadata": {},
"output_type": "pyout",
"prompt_number": 3,
"text": [
" atom resSeq temperature pressure value uncertainty system \\\n",
"0 HA 2 300 1 4 1 ALA3 \n",
"\n",
" observable \n",
"0 chemical_shift \n",
"\n",
"[1 rows x 8 columns]"
]
}
],
"prompt_number": 3
},
{
"cell_type": "code",
"collapsed": false,
"input": [
"dataset = pd.concat((water, ala3))\n",
"dataset\n"
],
"language": "python",
"metadata": {},
"outputs": [
{
"html": [
"<div style=\"max-height:1000px;max-width:1500px;overflow:auto;\">\n",
"<table border=\"1\" class=\"dataframe\">\n",
" <thead>\n",
" <tr style=\"text-align: right;\">\n",
" <th></th>\n",
" <th>atom</th>\n",
" <th>observable</th>\n",
" <th>pressure</th>\n",
" <th>resSeq</th>\n",
" <th>system</th>\n",
" <th>temperature</th>\n",
" <th>uncertainty</th>\n",
" <th>value</th>\n",
" </tr>\n",
" </thead>\n",
" <tbody>\n",
" <tr>\n",
" <th>0</th>\n",
" <td> NaN</td>\n",
" <td> diffusion_constant</td>\n",
" <td> 1</td>\n",
" <td>NaN</td>\n",
" <td> waterbox</td>\n",
" <td> 300</td>\n",
" <td> 1</td>\n",
" <td> 4.8</td>\n",
" </tr>\n",
" <tr>\n",
" <th>0</th>\n",
" <td> HA</td>\n",
" <td> chemical_shift</td>\n",
" <td> 1</td>\n",
" <td> 2</td>\n",
" <td> ALA3</td>\n",
" <td> 300</td>\n",
" <td> 1</td>\n",
" <td> 4.0</td>\n",
" </tr>\n",
" </tbody>\n",
"</table>\n",
"<p>2 rows \u00d7 8 columns</p>\n",
"</div>"
],
"metadata": {},
"output_type": "pyout",
"prompt_number": 4,
"text": [
" atom observable pressure resSeq system temperature \\\n",
"0 NaN diffusion_constant 1 NaN waterbox 300 \n",
"0 HA chemical_shift 1 2 ALA3 300 \n",
"\n",
" uncertainty value \n",
"0 1 4.8 \n",
"0 1 4.0 \n",
"\n",
"[2 rows x 8 columns]"
]
}
],
"prompt_number": 4
},
{
"cell_type": "code",
"collapsed": false,
"input": [],
"language": "python",
"metadata": {},
"outputs": []
}
],
"metadata": {}
}
]
}
Raw
test.py
import pandas as pd
water = pd.read_csv("./waterdata.csv")
water["system"] = "waterbox"
water
ala3 = pd.read_csv("./ala3_chemical_shifts.csv")
ala3["system"] = "ALA3"
ala3["observable"] = "chemical_shift"
dataset = pd.concat((water, ala3))
Raw
test2.py
import pandas as pd
water = pd.read_csv("./waterdata.txt", delim_whitespace=True)
water["system"] = "waterbox"
water
ala3 = pd.read_csv("./ala3_chemical_shifts.txt", delim_whitespace=True)
ala3["system"] = "ALA3"
ala3["observable"] = "chemical_shift"
dataset = pd.concat((water, ala3))
Raw
waterdata.csv
observable value uncertainty temperature pressure
diffusion_constant 4.8 1.0 300 1.
Raw
waterdata.txt
observable value uncertainty temperature pressure
diffusion_constant 4.8 1.0 300 1.
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