Calculate NPR values & Generate Heatmap: Difference between revisions
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(Created page with "== Calculate NPR == Anaconda3 environment == Make Heatmap ==") |
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== Calculate NPR == | == 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} | |||
== Make Heatmap == | == Make Heatmap == | ||
Revision as of 06:48, 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}