bio-virtual-screening

Name: bio-virtual-screening
Rating: 5 (1 reviews)
Author: bg-szy

Performs structure-based virtual screening using AutoDock Vina, SMINA, GNINA (CNN scoring), and DiffDock-L hybrid workflows with explicit choice rules across rigid vs flexible docking, cross-docking vs self-docking, binding-site detection (P2Rank, fpocket), receptor preparation (PDB2PQR, PROPKA), ligand preparation (meeko, OpenBabel), and ultralarge-library screening (ZINC22, Enamine REAL). Use wh

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Updated 14 days ago

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Version Compatibility

Reference examples tested with: AutoDock Vina 1.2.5+, SMINA 2020-12+, GNINA 1.1+, RDKit 2024.09+, meeko 0.5+, P2Rank 2.4+, ProDy 2.4+, pdb2pqr 3.6+.

Before using code patterns, verify installed versions match. If versions differ:

Python: pip show <package> then help(module.function) to check signatures
CLI: vina --version; gnina --version; smina --version

If code throws ImportError, AttributeError, or TypeError, introspect the installed package and adapt

[Description truncada. Veja o README completo no GitHub.]

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