RPirie96 / RGMolSAView external linksLinks
☆35Mar 8, 2024Updated last year
Alternatives and similar repositories for RGMolSA
Users that are interested in RGMolSA are comparing it to the libraries listed below
Sorting:
- An implementation of the Solubility Forecast Index (SFI)☆23Oct 6, 2025Updated 4 months ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- Shape-based alignment of molecules using 3D point-based representation☆23Mar 6, 2024Updated last year
- AutoCorrelation of Pharmacophore Features☆15Mar 6, 2023Updated 2 years ago
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- ☆76Aug 3, 2023Updated 2 years ago
- Examples of MolScore implementations☆11May 30, 2024Updated last year
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆111Dec 5, 2025Updated 2 months ago
- Generate images of molecules and their properties for use in presentations and reports☆44Jul 21, 2022Updated 3 years ago
- A repo for analysis of ensembles of protein-ligand complexes☆30Jan 22, 2026Updated 3 weeks ago
- ☆14Jan 11, 2022Updated 4 years ago
- MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water☆19Feb 1, 2023Updated 3 years ago
- Practical Cheminformatics Blog Posts☆67Feb 10, 2026Updated last week
- ☆54Jan 17, 2026Updated last month
- ☆62Sep 18, 2025Updated 5 months ago
- ☆50Aug 1, 2022Updated 3 years ago
- LillyMol Public Code☆130Aug 28, 2025Updated 5 months ago
- MolEnc: a molecular encoder using rdkit and OCaml.☆20Jan 27, 2026Updated 3 weeks ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆20Feb 10, 2023Updated 3 years ago
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆70Jan 8, 2023Updated 3 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Feb 4, 2026Updated last week
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- Data repository for pkasolver☆12Mar 28, 2022Updated 3 years ago
- Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning☆12Jul 5, 2023Updated 2 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆21Sep 23, 2025Updated 4 months ago
- Benchmark interpretation of QSAR models☆14Aug 12, 2022Updated 3 years ago
- A place to store and edit the lab handbook for UCL courses that involve the use of open source tools in molecular docking.☆22Aug 9, 2022Updated 3 years ago
- ☆22Jan 5, 2025Updated last year
- Code Space of SynLlama☆43Dec 16, 2025Updated 2 months ago
- A script to run structural alerts using the RDKit and ChEMBL☆156Updated this week
- Machine Learning model for molecular micro-pKa prediction☆51Sep 28, 2024Updated last year
- Materials from the 2022 UGM☆46Oct 31, 2022Updated 3 years ago
- ☆49Oct 8, 2020Updated 5 years ago
- Implements the blood brain barrier score described in: J. Med. Chem. 2019, 62, 21, 9824-9836 (https://doi.org/10.1021/acs.jmedchem.9b0122…☆14Sep 27, 2020Updated 5 years ago
- Simple RDKit molecule editor GUI using PySide☆169Jan 10, 2025Updated last year
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆222Jan 20, 2026Updated 3 weeks ago
- Computational Chemistry Workflows☆56Jul 19, 2022Updated 3 years ago
- ☆24Jun 23, 2021Updated 4 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Jan 2, 2021Updated 5 years ago