Sea16 installment
Jump to navigation
Jump to search
1. install a python virtual environment with RDKIT:
/nfs/soft/python/install/scripts/create-virtualenv.sh /nfs/soft/python/envs/rdkit/YOUR_VERSION_OF_CHOICE/ ~/the/path/to/your/virtualenv
2. to install a new version of RDKit into a virtualenv:
/nfs/soft/python/install/scripts/create-virtualenv.sh -s /nfs/soft/python/version/BLABLA/ /nfs/soft/python/envs/rdkit/NEW_VERSION_NAME
/nfs/soft/python/install/scripts/install-rdkit.sh PATH/TO/THE/RDKIT.tar.gz /nfs/soft/python/envs/rdkit/NEW_VERSION_NAME
3. install the requirements.txt
pip install -r requirements.txt
4.