A Python toolkit to compute molecular features and predict activities and properties of small molecules
☆21Jan 28, 2022Updated 4 years ago
Alternatives and similar repositories for PyMolSAR
Users that are interested in PyMolSAR are comparing it to the libraries listed below
Sorting:
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆15Nov 8, 2020Updated 5 years ago
- RDKit code for the JCIM article☆17Aug 17, 2013Updated 12 years ago
- PyMOL Plugin for displaying polar contacts☆18Mar 11, 2019Updated 6 years ago
- ☆10Apr 22, 2019Updated 6 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆40Oct 30, 2023Updated 2 years ago
- Protein-Ligand Interaction Fingerprints☆21Dec 23, 2020Updated 5 years ago
- AstraZeneca add-ons to Orange.☆23Jun 15, 2020Updated 5 years ago
- Peptide Virtual Screening Pipeline☆12Jul 3, 2019Updated 6 years ago
- ☆13Dec 18, 2019Updated 6 years ago
- Code for "De novo molecular design with chemical language models"☆13Nov 10, 2021Updated 4 years ago
- ☆27Sep 1, 2021Updated 4 years ago
- MolEnc: a molecular encoder using rdkit and OCaml.☆20Jan 27, 2026Updated last month
- Chemical Structure Handling for Pandas DataFrames☆34Feb 6, 2023Updated 3 years ago
- An implementation of the Solubility Forecast Index (SFI)☆23Oct 6, 2025Updated 4 months ago
- This repository contains a QSAR model that predicts the ability of a chemical compound to inhibit the gene associated with Alzheimer's, B…☆11Oct 1, 2021Updated 4 years ago
- Benchmark interpretation of QSAR models☆14Aug 12, 2022Updated 3 years ago
- AI-powered Virtual Screening☆85Jun 23, 2023Updated 2 years ago
- VenomPred 2.0 API☆11Feb 4, 2026Updated 3 weeks ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆61Sep 5, 2022Updated 3 years ago
- Resources for Learning Cheminformatics with the RDKit☆18Apr 7, 2019Updated 6 years ago
- ☆22Mar 11, 2023Updated 2 years ago
- GNN, GCN, Molecular Solubility, RDKit, Cheminformatics☆48Jun 2, 2025Updated 8 months ago
- Program to create tautomers and ionisation states relevant to physiological pH.☆10May 8, 2017Updated 8 years ago
- GitHub Repository for "Sigma Profiles in Deep Learning: Towards a Universal Molecular Descriptor"☆12Jul 25, 2024Updated last year
- Data repository for pkasolver☆12Mar 28, 2022Updated 3 years ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆12Feb 22, 2022Updated 4 years ago
- ☆11Jan 2, 2021Updated 5 years ago
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 2 years ago
- 🔍 Fit3D - An application for template-based detection of small structural motifs in protein structures and macromolecular structure data…☆11Oct 16, 2018Updated 7 years ago
- ☆10May 17, 2021Updated 4 years ago
- A deep learning model to predict anticancer peptides.☆24Jul 10, 2019Updated 6 years ago
- Automated framework for the curation of chemogenomics data and to develop QSAR models for virtual screening using the open-source KNIME s…☆24Apr 14, 2020Updated 5 years ago
- A deep learning framework for predicting chemical synthesis☆26Aug 12, 2024Updated last year
- Tautomer ratios in solution☆28Sep 20, 2021Updated 4 years ago
- Bioinformatics and Cheminformatics protocols for peptide analysis☆45Dec 22, 2022Updated 3 years ago
- Supporting Information for "Prediction of Organic Compound Aqueous Solubility Using Interpretable Machine Learning"☆13Jun 5, 2023Updated 2 years ago
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- ☆49Oct 8, 2020Updated 5 years ago