| autodocktools-prepare | 1.5.7 | AutoDockTools, or ADT, is the free GUI for AutoDock developed by the same laboratory that develops AutoDock. | Mar 25, 2025 | — |
| bkchem | 0.14.0rc4 | BKChem is a free molecular drawing program | Mar 25, 2025 | GPL |
| cunci | 1.0 | — | Mar 25, 2025 | CeCILL-C |
| deap | 1.0.2 | Distributed Evolutionary Algorithms in Python | Mar 25, 2025 | GNU Library or Lesser General Public License (LGPL) |
| drugscorex | 0.90 | A Knowledge-Based Scoring Function for the Assessment of Protein–Ligand Complexes (article: https://pubs.acs.org/doi/abs/10.1021/ci200274q) | Mar 25, 2025 | Free usage |
| esigen | 0.0.5 | Generate Supporting Information reports for Comp Chem studies. | Mar 25, 2025 | — |
| gaudi | 0.0.8 | Genetic Algorithms with Unrestricted Descriptors for Intuitive Molecular Modeling | Mar 25, 2025 | Apache |
| gaudinspect | 0.0.1 | A full GUI for launching GaudiMM jobs, analyze their progress, and examine the results. | Mar 25, 2025 | Apache 2.0 |
| gaudiview | 0.0.3 | UCSF Chimera extension to explore and analyze GaudiMM & GOLD solutions | Mar 25, 2025 | MIT |
| libtangram | 0.0.3 | Common code for all Tangram extensions | Mar 25, 2025 | MIT |
| nciplot | git20170610 | — | Mar 25, 2025 | GPL |
| nwchem | 6.8 | Open Source High-Performance Computational Chemistry [BROKEN build! Use your distro package manager in the meantime] | Mar 25, 2025 | — |
| oasa | 0.14.0 | OASA is a free cheminformatics library written in Python | Mar 25, 2025 | GPL |
| ommprotocol | 0.1.13 | Easy to deploy MD protocols for OpenMM | Mar 25, 2025 | LGPL |
| prody | 1.10.8 | A Python Package for Protein Dynamics Analysis | Mar 25, 2025 | MIT |
| propka | 3.1.0 | pKa predictions for 3D structures | Mar 25, 2025 | LGPL |
| pychimera | 0.2.7 | Use UCSF Chimera Python API in a standard Python 2.7 interpreter. | Mar 25, 2025 | LGPL |
| tangram | 0.0.8 | A collection of molecular modelling tools for UCSF Chimera | Mar 25, 2025 | MIT |
| tangram_bondorder | 0.0.2 | Bond order perception extension for UCSF Chimera | Mar 25, 2025 | MIT |
| tangram_cauchian | 0.0.2 | QM and QM/MM calculations setup for UCSF Chimera | Mar 25, 2025 | MIT |
| tangram_dummyatoms | 0.0.2 | Easy to prepare MD inputs for metal systems | Mar 25, 2025 | MIT |
| tangram_mmsetup | 0.0.2 | Setup MD calculations with OpenMM and ommprotocol | Mar 25, 2025 | MIT |
| tangram_nciplot | 0.0.3 | UCSF Chimera extension to run and visualize NCIPlot calculations | Mar 25, 2025 | MIT |
| tangram_normalmodes | 0.0.2 | An UCSF Chimera interface to perform Normal Mode Analysis (NMA) with ProDy | Mar 25, 2025 | MIT |
| tangram_orbitraj | 0.0.2 | Modification of UCSF Chimera's MD Movie extension to play volumetric data | Mar 25, 2025 | MIT |
