| Name | Version | Summary | date |
| ChemInformant |
2.0.0 |
A Python library for streamlined access to PubChem chemical data with caching, validation, ambiguity handling, and batch retrieval. |
2025-07-17 01:38:01 |
| ChemLogic |
0.1.1 |
ChemLogic is a neurosymbolic framework that integrates relational logic syntax with various graph neural network (GNN) architectures to model chemical knowledge. It encodes functional groups and molecular subgraph patterns into a differentiable, explainable architecture, enabling the construction of interpretable and modular GNN-based models for chemical reasoning. |
2025-07-11 19:48:37 |
| ms2lda |
2.0.0 |
Unsupervised Substructure Discovery using Topic Modelling with Automated Annotation. |
2025-07-10 19:36:56 |
| solphedge |
0.0.4.post3 |
pH-dependent solubility predictions for small molecules |
2025-07-09 21:35:32 |
| almos-kit |
1.0.0 |
Active Learning Molecular Selection |
2025-07-09 09:49:35 |
| molecule-benchmarks |
0.1.12 |
A comprehensive benchmark suite for evaluating generative models for molecules |
2025-07-08 15:49:38 |
| molactivity |
3.0 |
Molecular activity prediction using transformer neural networks with 5 operational modes |
2025-07-08 10:37:02 |
| nonadditivity |
2.0.1 |
A program to find key complex patterns in SAR data |
2025-04-29 15:37:05 |
| deepmol |
1.1.12 |
DeepMol: a python-based machine and deep learning framework for drug discovery |
2025-03-20 15:06:52 |
| biocatalyzer |
0.1.2b0 |
BioCatalyzer: a rule-based tool to predict compound metabolism |
2025-02-12 10:42:44 |
| biosynfoni |
1.0.0 |
a *biosynformatic* fingerprint to explore natural product distance and diversity |
2025-02-06 04:58:46 |
| smizip |
2.0.1 |
An implementation of Roger Sayle's SmiZip algorithm for compressing short strings |
2025-02-01 16:43:40 |
| deepmol-models |
0.0.5 |
DeepMol Case Studies |
2025-01-23 19:58:43 |
| 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 |
| pyobo |
0.11.2 |
A python package for handling and generating OBO |
2024-12-16 15:52:46 |
| thermo |
0.4.1 |
Chemical properties component of Chemical Engineering Design Library (ChEDL) |
2024-12-09 01:50:35 |
| chemicals |
1.3.2 |
Chemical properties component of Chemical Engineering Design Library (ChEDL) |
2024-12-08 19:29:13 |
| smilestats |
0.1.0 |
A package to calculate molecule statistics by their smile encoding. |
2024-12-08 12:22:36 |
| pynanomapper |
2.0.1 |
eNanoMapper API client |
2024-11-26 12:43:00 |
| pyambit |
0.0.1 |
Python implementation of AMBIT data model |
2024-11-14 10:31:04 |