Calculate NPR values & Generate Heatmap: Difference between revisions
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=== Run NPR calculation === | === Run NPR calculation === | ||
Your smiles file should be format like this | Your smiles file should be format like this | ||
<smiles> <cid> | |||
'''<smiles> <cid>''' | |||
(npr-py3)$ python extra_newprops.py {smiles_file} | (npr-py3)$ python extra_newprops.py {smiles_file} | ||
== Make Heatmap == | == Make Heatmap == | ||
Revision as of 06:49, 5 November 2020
Calculate NPR
Setup Python environment
- Download Anaconda3 installer and install follow the instruction (https://www.anaconda.com/products/individual) - Create anaconda env and install packages
(base)$ conda create -c rdkit --name npr-py3 rdkit (base)$ conda activate npr-py3 # Install jupyter notebook (npr-py3)$ conda install -c conda-forge notebook # Install vaex - dataframe library for huge libraries (npr-py3)$ conda install -c conda-forge vaex
Run NPR calculation
Your smiles file should be format like this
<smiles> <cid>
(npr-py3)$ python extra_newprops.py {smiles_file}