| adaptivemd-dev | 0.2.0 | A wrapper for radical.pilot to run adaptive MD | Mar 25, 2025 | LGPL 2.1 or later |
| alchemy | 1.2.3 | Alchemical tools for OpenMM | Mar 25, 2025 | GNU Lesser General Public License v2 or later (LGPLv2+) |
| algopy | 0.5.3 | ALGOPY: Taylor Arithmetic Computation and Algorithmic Differentiation | Mar 25, 2025 | BSD |
| ambermini | 16.16.0 | A stripped-down set of just antechamber, sqm, and tleap. See https://github.com/swails/ambermini | Mar 25, 2025 | GNU GPL v3 |
| ambertools | 18.0 | AmberTools | Mar 25, 2025 | GNU General Public License (GPL) |
| appdirs | 1.4.0 | A small Python module for determining appropriate platform-specific dirs, e.g. a "user data dir". | Mar 25, 2025 | MIT License |
| arpack | 3.2.0 | ARPACK is a collection of Fortran77 subroutines designed to solve large scale eigenvalue problems. | Mar 25, 2025 | — |
| assaytools | 0.3.0 | A library for the modeling and analysis of plate-based assays (development snapshot) | Mar 25, 2025 | GNU Lesser General Public License v2 or later (LGPLv2+) |
| autograd | 1.1.2 | Efficiently computes derivatives of numpy code. | Mar 25, 2025 | MIT License |
| autoprotocol | 3.10.0 | Python library for generating Autoprotocol | Mar 25, 2025 | UNKNOWN |
| behave | 1.2.5 | behave is behaviour-driven development, Python style | Mar 25, 2025 | BSD License |
| bhmm | 0.6.1 | Bayesian hidden Markov models for analysis of single-molecule trajectory data | Mar 25, 2025 | GNU Lesser General Public License v3 or later (LGPLv3+) |
| bison | 3.0.4 | Bison, is a parser generator that is part of the GNU Project | Mar 25, 2025 | GPL3 |
| boost | 1.59.0 | Boost provides free peer-reviewed portable C++ source libraries. | Mar 25, 2025 | Boost-1.0 |
| ccache | 3.2.4 | ccache is a compiler cache. It speeds up recompilation by caching previous compilations and detecting when the same compilation is being done again. | Mar 25, 2025 | GPL3 |
| cclib | 1.5 | cclib: parsers and algorithms for computational chemistry | Mar 25, 2025 | GNU Library or Lesser General Public License (LGPL) |
| cerberus | 1.1 | Lightweight, extensible schema and data validation tool for Python dictionaries. | Mar 25, 2025 | ISC |
| clapack | 3.2.1 | — | Mar 25, 2025 | The University of Tennessee |
| clusterutils | 0.3.1 | Tools for use in compute cluster environments. | Mar 25, 2025 | GNU Lesser General Public License v2 or later (LGPLv2+) |
| cmiles | 0.1.5 | — | Mar 25, 2025 | MIT License |
| corner | 2.0.0 | — | Mar 25, 2025 | — |
| covar | 0.2 | covar: shrinkage covariance estimation | Mar 25, 2025 | BSD |
| coverage | 4.3.4 | Code coverage measurement for Python | Mar 25, 2025 | Apache 2.0 |
| cpptraj | 2016.0.07 | Biomolecular simulation trajectory/data analysis. | Mar 25, 2025 | GPLv3+ |
| cuda75 | 1.0 | — | Mar 25, 2025 | — |
