Calculate ECFP4 using RDKit: Difference between revisions
Jump to navigation
Jump to search
(Created page with "1. 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. python ChemInfTools/utils/teb_chemaxon_cheminf_tools/generate_chemaxon_fingerprints_py3.py <SMILES_FILE> <OUTFILE_PREFIX>") |
No edit summary |
||
| Line 1: | Line 1: | ||
1. git clone https://github.com/docking-org/ChemInfTools.git | 1. 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. python ChemInfTools/utils/teb_chemaxon_cheminf_tools/generate_chemaxon_fingerprints_py3.py <SMILES_FILE> <OUTFILE_PREFIX> | ||
Revision as of 20:11, 9 February 2024
1. 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. python ChemInfTools/utils/teb_chemaxon_cheminf_tools/generate_chemaxon_fingerprints_py3.py <SMILES_FILE> <OUTFILE_PREFIX>