| Name | Version | Summary | date |
| moldrug |
3.7.2 |
MolDrug (from Molecule to Drug) is a python package for drug-oriented optimization on the chemical space. |
2024-01-24 22:03:52 |
| chemdataextractor2 |
2.2.2 |
A toolkit for extracting chemical information from the scientific literature. |
2024-01-18 12:54:05 |
| pyADAqsar |
1.1.1 |
A cheminformatics package to perform Applicability Domain of molecular fingerprints based in similarity calculation. |
2024-01-17 13:20:12 |
| sumo |
2.3.8 |
Heavy weight plotting tools for ab initio solid-state calculations |
2024-01-10 12:29:05 |
| ffonons |
0.1.0 |
A Python package for benchmarking phonon predictions from ML force fields |
2024-01-10 11:40:03 |
| pybacting |
0.2.12 |
A python wrapper around Bacting |
2024-01-09 09:28:30 |
| emrcalc |
1.4.0 |
Electromagnetic Radiation Calculator |
2024-01-06 18:22:53 |
| balance-equation |
1.1 |
Balance chemical reaction equations |
2024-01-02 17:14:33 |
| chemfunc |
1.0.5 |
Chem Func |
2023-12-29 16:37:36 |
| MDAnalysis |
2.7.0 |
An object-oriented toolkit to analyze molecular dynamics trajectories. |
2023-12-27 00:28:48 |
| mendeleev |
0.15.0 |
Pythonic periodic table of elements |
2023-12-26 17:52:02 |
| thermopot |
1.1.1 |
Software for ab-initio thermodynamic modelling of material formation and decomposition. |
2023-12-20 18:39:25 |
| aleimi |
0.0.2 |
Stochastic Conformation Analysis at semi empirical level with ab initio refinement for small molecules |
2023-12-15 22:26:38 |
| gauche |
0.1.6 |
Gaussian Process Library for Molecules, Chemical Reactions and Proteins. |
2023-12-11 00:36:18 |
| zahner-analysis |
1.1.1 |
Python package for the analysis of electrochemical impedance spectra. |
2023-11-28 12:02:44 |
| nanome |
0.42.0 |
Python API for Nanome Plugins |
2023-11-20 15:35:04 |
| pychemcurv |
2022.3.17 |
Discrete and local curvature applied to chemistry and chemical reactivity |
2023-11-15 12:49:44 |
| django-valem |
0.1.14 |
A collection of Django apps defining data models for managing chemical species, reactions and datasets. |
2023-10-18 13:10:11 |
| pycollisiondb |
0.1.5 |
A package for interacting with CollisionDB |
2023-10-13 13:00:40 |
| mol-ga |
0.1.1 |
Simple genetic algorithms for 2D molecular design. |
2023-10-12 11:08:38 |