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Pharmacophore generator - #100
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…Contains simple functions chained together to allow users to generate docked ligands from SMILES inputs via the conformer generator. Intermediate step of overlaying ligands for visual comparison is included.
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@CRingroseCCDC Please update the table of content for the script in https://github.com/ccdc-opensource/csd-python-api-scripts/tree/main/scripts :) |
dkondin-ccdc
approved these changes
Oct 15, 2026
| settings = docker.settings | ||
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| settings.add_protein_file(protein_file) | ||
| settings.add_ligand_file(ligand_file) |
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This will generate just one solution for the ligand, is it ok?
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Adding the Virtual Workshop code for SMILES to Docking Pipeline.