Covalent Library Preparation 2024: Revision history

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20 February 2024

  • curprev 22:1522:15, 20 February 2024‎ Mtsukanov talk contribs‎ 1,061 bytes +1,061‎ 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..."
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