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task-ligand-prep

Here are 7 public repositories matching this topic...

Scindices / alanwilter--acpype

OFFICIAL: AnteChamber PYthon Parser interfacE

status-active lang-python interface-cli role-application domain-cheminformatics method-chemoinformatics entity-small-molecule interface-api interface-jupyter status-published status-packaged-pypi status-packaged-conda method-physics domain-molecular-simulation scope-swissknife task-ligand-prep task-parameterization task-forcefield

Updated May 20, 2026
Python

Scindices / durrantlab--gypsum_dl

Open-source tool to generate 3D-ready small molecules for virtual screening

status-active lang-python interface-cli role-application domain-cheminformatics method-chemoinformatics entity-small-molecule interface-api status-published status-packaged-pypi scope-focused domain-drug-discovery method-rule-based task-ligand-prep ecosystem-rdkit

Updated Nov 18, 2025
Python

Scindices / forlilab--Meeko

Interface for AutoDock, molecule parameterization

Updated Jul 10, 2026
Python

Scindices / chembl--ChEMBL_Structure_Pipeline

ChEMBL database structure pipelines

status-active role-library lang-python domain-cheminformatics task-file-io method-chemoinformatics entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda scope-focused domain-drug-discovery method-rule-based task-ligand-prep ecosystem-rdkit

Updated Nov 24, 2025
Python

Scindices / mcs07--MolVS

Molecule Validation and Standardization

role-library lang-python status-archived domain-cheminformatics task-file-io method-chemoinformatics entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda scope-focused method-rule-based task-ligand-prep ecosystem-rdkit

Updated Apr 16, 2020
Python

Scindices / Valdes-Tresanco-MS--AutoDockTools_py3

Python3 translation of AutoDockTools

role-library lang-python status-archived interface-cli entity-protein entity-small-molecule interface-api scope-focused domain-drug-discovery task-docking entity-complex method-rule-based task-ligand-prep ecosystem-autodock

Updated May 31, 2024
Python

Scindices / durrantlab--dimorphite_dl

Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range

status-active role-library lang-python interface-cli domain-cheminformatics method-chemoinformatics entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda scope-focused domain-drug-discovery method-rule-based task-ligand-prep ecosystem-rdkit

Updated Dec 13, 2025
Python

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