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  • 21:53, 18 March 2024Renew Schrodinger Licenses (hist | edit) ‎[1,079 bytes]Khtang (talk | contribs) (Created page with "'''<big>Cluster 0 and 2 licenses are expired on March 15th annually. </br> Contact licensing@schrodinger.com (CC John and Brian) and tell them that you are from Shoichet Lab and would like to renew TWO licenses. They will send the Cluster 0 license to John and Cluster 2 license to Brian</big>''' === Get License File === Get the email about Schrodinger license keys ready for retrieval from John or Brian.</br> Click the link that said '''please user this form to generate...")
  • 21:04, 22 February 2024Create venv (hist | edit) ‎[201 bytes]Frodo (talk | contribs) (shoulda had this a long time ago)
  • 22:15, 20 February 2024Covalent Library Preparation 2024 (hist | edit) ‎[1,061 bytes]Mtsukanov (talk | contribs) (Created page with "Modify warhead to covalent adduct with SiH3 added. == Prepare “SMILES ID” file. == ssh n-1-17 (or another development node) Source environment with RDkit source /mnt/nfs/ex9/work/ttummino/miniconda/etc/profile.d/conda.sh conda activate base3.7 python ~ak87/PROGRAM/convert_smiles_to_covalent.py ald bbv-cov-ald.smi bbv-cov-ald-test.smi This script enumerates all stereoisomers and converts SMILES to the covalent ones. Currently, only conversions for aldehydes...")
  • 20:11, 9 February 2024Calculate ECFP4 using RDKit (hist | edit) ‎[342 bytes]Ianscottknight (talk | contribs) (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>")