A simple Python package to visualize and explain RDKit SlogP_VSA, SMR_VSA, EState_VSA, VSA_EState descriptor and atomic contributions
☆12Jan 15, 2026Updated last month
Alternatives and similar repositories for vsa_explainer
Users that are interested in vsa_explainer are comparing it to the libraries listed below
Sorting:
- LillyMol Public Code☆16Feb 25, 2026Updated last week
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- Consensus pharmacophore for Drug Design☆14Aug 22, 2025Updated 6 months ago
- Ready-To-Use Pymol Plugin for Docking and Minimization☆12Nov 15, 2025Updated 3 months ago
- ☆14Dec 31, 2024Updated last year
- ☆13Jan 30, 2025Updated last year
- Enhancing Early Detection of Drug-Induced Liver Injury Through Predicted in vivo and in vitro Data Integration☆20Aug 15, 2025Updated 6 months ago
- The code for "Learning Molecular Representation in a Cell"☆39Mar 6, 2025Updated 11 months ago
- Gaslands vehicle builder. This is my learning Android development app.☆11Oct 16, 2023Updated 2 years ago
- ☆57Feb 17, 2026Updated 2 weeks ago
- ☆46Dec 30, 2025Updated 2 months ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated this week
- Datagrok repository for ADMET property evaluation☆28Feb 21, 2025Updated last year
- TrajCast: Force-Free MD Through Autoregressive Equivariant Networks☆60Sep 23, 2025Updated 5 months ago
- DrugHIVE: Structure-based drug design with a deep hierarchical generative model☆111Oct 31, 2024Updated last year
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Aug 17, 2023Updated 2 years ago
- A tutorial for 3D computer graphics for bio-molecules and organic molecules☆28Jan 26, 2025Updated last year
- Ligand-Protein Interaction Mapping☆80May 1, 2025Updated 10 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Feb 16, 2026Updated 2 weeks ago
- Curate datasets with ease.☆32Sep 19, 2024Updated last year
- Materials from the 2023 RDKit UGM☆34Jan 16, 2024Updated 2 years ago
- Resources for and by the #codingForChemists Discord community!☆10Jun 18, 2023Updated 2 years ago
- ☆30Feb 6, 2026Updated last month
- In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them☆32Feb 17, 2025Updated last year
- Quick mapping of Uniprot sequences to PDB structures☆36Apr 1, 2025Updated 11 months ago
- This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…☆90Jun 3, 2025Updated 9 months ago
- ☆41Nov 2, 2024Updated last year
- Coding and data materials for the Event Fund AI for Drug Discovery Course☆10Updated this week
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆39Nov 5, 2025Updated 4 months ago
- Automated QSAR based on multiple small molecule descriptors☆44Nov 18, 2024Updated last year
- ☆16Jul 7, 2024Updated last year
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Jul 28, 2022Updated 3 years ago
- BitBIRCH clustering algorithm☆121Oct 21, 2025Updated 4 months ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆55Dec 13, 2025Updated 2 months ago
- ☆12Jul 5, 2024Updated last year
- An implementation of GrabCut, a markov random field based image segmentation algorithm, a variant of which you might have seen available …☆11May 29, 2021Updated 4 years ago
- River version of the Full Multi framework☆10Jul 6, 2023Updated 2 years ago
- ☆14Dec 7, 2024Updated last year
- 彩虹塔,模仿一款堆方块小游戏☆10Jun 20, 2018Updated 7 years ago