| Name | Version | Summary | date |
| synfrag |
1.0.0 |
SynFrag: A Synthetic Accessibility Predictor based Fragment Assembly autoRegressive pretrain |
2025-09-01 14:40:38 |
| rdkit-data-pipeline-tools |
0.1.5 |
High-performance molecular operations using RDKit's C++ core through nanobind bindings |
2025-08-30 14:02:33 |
| StereoMolGraph |
0.0.0b8 |
A graph library for chiral molecules, reactions and transition states |
2025-08-29 12:37:06 |
| calorine |
3.2 |
A Python library for building and sampling NEP models via the GPUMD package |
2025-08-27 10:41:48 |
| provesid |
0.1.0 |
A Python package for chemical identifier resolution and experimental property extraction |
2025-08-26 08:41:57 |
| chemprop |
2.2.1 |
Molecular Property Prediction with Message Passing Neural Networks |
2025-08-01 16:25:18 |
| wulffpack |
1.5 |
A package for making Wulff constructions |
2025-07-30 19:47:41 |
| pka-predictor-moitessier |
0.1.12 |
Graph-based pKa prediction for small molecules |
2025-07-29 17:46:53 |
| pymatviz |
0.17.1 |
A toolkit for visualizations in materials informatics |
2025-07-29 07:26:22 |
| hiPhive |
1.5 |
High-order force constants for the masses |
2025-07-28 21:50:13 |
| farscore |
1.0.0 |
FARScore: A Synthetic Accseeibility Predictor based Fragment Assembly autoRegressive pretrain |
2025-07-24 09:40:37 |
| molscraper-tool |
1.0.0 |
Chemical data extraction tool for researchers and chemists |
2025-07-23 04:09:52 |
| medusa-sdl |
0.1.9 |
MEDUSA: Modular, Expandable Discovery and Understanding Synthesis Apparatus |
2025-07-18 21:40:40 |
| mixsol |
1.0.1 |
Planning tool for combinatorial solution mixing. Reach target solutions from mixes of starting solutions, constrained by minimum pipetting volumes. Also aids in computing amounts of powdered reagents required to form solutions with target solutes + molarities. |
2025-07-17 21:26:28 |
| qcconst |
0.1.0 |
Physical constants, conversion factors, and a periodic table with clear source information for every value. |
2025-03-22 00:36:31 |
| xyz2graph |
3.5.0 |
Package for reading of .xyz files and constructing of molecular graphs from atomic coordinates. |
2025-02-27 16:01:14 |
| xyz-parser |
0.0.12 |
Parser of the xyz file format. Used in chemistry. |
2025-02-15 01:46:41 |
| AaronTools |
1.1 |
Tools for measuring and manipulating molecular structures |
2025-02-03 20:35:03 |
| smizip |
2.0.1 |
An implementation of Roger Sayle's SmiZip algorithm for compressing short strings |
2025-02-01 16:43:40 |
| databuster |
0.2.2 |
A comprehensive chemical compound analysis platform for drug discovery research, developed by Suneel Kumar BVS, Ph.D., ATOMICAS AI SOLUTIONS PRIVATE LIMITED (https://theatomicas.io) |
2025-01-20 10:43:10 |