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. We may earn a commission when you buy through links labeled 'Ad' on this page.
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
- PyMOL Plugin for displaying polar contacts☆20Mar 11, 2019Updated 7 years ago
- RDKit code for the JCIM article☆17Aug 17, 2013Updated 12 years ago
- ☆10Apr 22, 2019Updated 7 years ago
- Protein-Ligand Interaction Fingerprints☆21Dec 23, 2020Updated 5 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- This workflow includes Quantitative Structure-Activity Relationship (QSAR) models to predict the hERG-related cardiotoxicity of chemicals…☆10Jul 21, 2022Updated 4 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆42Oct 30, 2023Updated 2 years ago
- PIDGINv4☆13Mar 15, 2022Updated 4 years ago
- Peptide Virtual Screening Pipeline☆14Jul 3, 2019Updated 7 years ago
- ☆27Sep 1, 2021Updated 4 years ago
- Chemical Structure Handling for Pandas DataFrames☆34Feb 6, 2023Updated 3 years ago
- Benchmark interpretation of QSAR models☆14Aug 12, 2022Updated 3 years ago
- ☆14Dec 18, 2019Updated 6 years ago
- Code and documentation for QSAR modeling and virtual screening of small molecule TMPRSS2 inhibitors☆10Sep 16, 2020Updated 5 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- MolEnc: a molecular encoder using rdkit and OCaml.☆21May 12, 2026Updated 2 months ago
- Code for "De novo molecular design with chemical language models"☆13Nov 10, 2021Updated 4 years ago
- ☆13Apr 15, 2024Updated 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
- Package to analyze Mass Spec Data☆12Aug 24, 2023Updated 2 years ago
- AI-powered Virtual Screening☆94Jun 23, 2023Updated 3 years ago
- AstraZeneca add-ons to Orange.☆23Jun 15, 2020Updated 6 years ago
- ☆12Oct 9, 2024Updated last year
- Code for reproducing paper describing methods for representing peptides☆18Updated this week
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- ☆12Dec 10, 2020Updated 5 years ago
- An implementation of the Solubility Forecast Index (SFI)☆25Oct 6, 2025Updated 10 months ago
- ☆13Jun 9, 2021Updated 5 years ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆67Sep 5, 2022Updated 3 years ago
- Rotamer Interaction Field Python Libraries for Computational Protein Design☆14Feb 2, 2018Updated 8 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 6 years ago
- ☆77Aug 3, 2023Updated 3 years ago
- VenomPred 2.0 API☆11Jul 7, 2026Updated last month
- The graph-convolutional neural network for pka prediction☆101Jan 11, 2024Updated 2 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- GNN, GCN, Molecular Solubility, RDKit, Cheminformatics☆51Jun 2, 2025Updated last year
- ☆10May 17, 2021Updated 5 years ago
- Tautomer ratios in solution☆28Sep 20, 2021Updated 4 years ago
- Predicting Protein – Ligand Interaction by using Deep Learning Models☆11Nov 13, 2018Updated 7 years ago
- Resources for Learning Cheminformatics with the RDKit☆19Apr 7, 2019Updated 7 years 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
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆92Sep 2, 2025Updated 11 months ago