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Examples for EXPT data
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atom | resSeq | temperature | pressure | value | uncertainty | |
---|---|---|---|---|---|---|
HA | 2 | 300 | 1.0 | 4.0 | 1.0 |
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atom resSeq temperature pressure value uncertainty | |
HA 2 300 1.0 4.0 1.0 |
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{ | |
"metadata": { | |
"name": "" | |
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{ | |
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"cell_type": "code", | |
"collapsed": false, | |
"input": [ | |
"import pandas as pd" | |
], | |
"language": "python", | |
"metadata": {}, | |
"outputs": [], | |
"prompt_number": 1 | |
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{ | |
"cell_type": "code", | |
"collapsed": false, | |
"input": [ | |
"water = pd.read_csv(\"./waterdata.csv\")\n", | |
"water[\"system\"] = \"waterbox\"\n", | |
"water" | |
], | |
"language": "python", | |
"metadata": {}, | |
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"<div style=\"max-height:1000px;max-width:1500px;overflow:auto;\">\n", | |
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" <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", | |
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"<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]" | |
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} | |
], | |
"prompt_number": 2 | |
}, | |
{ | |
"cell_type": "code", | |
"collapsed": false, | |
"input": [ | |
"ala3 = pd.read_csv(\"./ala3_chemical_shifts.csv\")\n", | |
"ala3[\"system\"] = \"ALA3\"\n", | |
"ala3[\"observable\"] = \"chemical_shift\"\n", | |
"ala3" | |
], | |
"language": "python", | |
"metadata": {}, | |
"outputs": [ | |
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"<div style=\"max-height:1000px;max-width:1500px;overflow:auto;\">\n", | |
"<table border=\"1\" class=\"dataframe\">\n", | |
" <thead>\n", | |
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" <th></th>\n", | |
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" <th>resSeq</th>\n", | |
" <th>temperature</th>\n", | |
" <th>pressure</th>\n", | |
" <th>value</th>\n", | |
" <th>uncertainty</th>\n", | |
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"<p>1 rows \u00d7 8 columns</p>\n", | |
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"metadata": {}, | |
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"prompt_number": 3, | |
"text": [ | |
" atom resSeq temperature pressure value uncertainty system \\\n", | |
"0 HA 2 300 1 4 1 ALA3 \n", | |
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" observable \n", | |
"0 chemical_shift \n", | |
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"prompt_number": 3 | |
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"collapsed": false, | |
"input": [ | |
"dataset = pd.concat((water, ala3))\n", | |
"dataset" | |
], | |
"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", | |
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" <th>pressure</th>\n", | |
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"<p>2 rows \u00d7 8 columns</p>\n", | |
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"metadata": {}, | |
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"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]" | |
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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)) |
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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)) |
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observable | value | uncertainty | temperature | pressure | |
---|---|---|---|---|---|
diffusion_constant | 4.8 | 1.0 | 300 | 1. |
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observable value uncertainty temperature pressure | |
diffusion_constant 4.8 1.0 300 1. |
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