Calculate ECFP4 using RDKit: Difference between revisions
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1. git clone https://github.com/docking-org/ChemInfTools.git | 1. Clone the ChemInfTools repository: | ||
git clone https://github.com/docking-org/ChemInfTools.git | |||
2. Ensure that you have sourced a python3 environment. E.g., | 2. Ensure that you have sourced a python3 environment. E.g., | ||
source /nfs/soft/ian/python3.8.5.sh | source /nfs/soft/ian/python3.8.5.sh | ||
3. python ChemInfTools/utils/teb_chemaxon_cheminf_tools/generate_chemaxon_fingerprints_py3.py <SMILES_FILE> <OUTFILE_PREFIX> | |||
3. Run the script: | |||
python ChemInfTools/utils/teb_chemaxon_cheminf_tools/generate_chemaxon_fingerprints_py3.py <SMILES_FILE> <OUTFILE_PREFIX> | |||
Latest revision as of 20:12, 9 February 2024
1. Clone the ChemInfTools repository:
git clone https://github.com/docking-org/ChemInfTools.git
2. Ensure that you have sourced a python3 environment. E.g.,
source /nfs/soft/ian/python3.8.5.sh
3. Run the script:
python ChemInfTools/utils/teb_chemaxon_cheminf_tools/generate_chemaxon_fingerprints_py3.py <SMILES_FILE> <OUTFILE_PREFIX>