A Python wrapper for PaDEL-Descriptor software
☆230Apr 28, 2025Updated last year
Alternatives and similar repositories for padelpy
Users that are interested in padelpy are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- a molecular descriptor calculator☆476Feb 7, 2024Updated 2 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆281Oct 26, 2024Updated last year
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆54Feb 27, 2022Updated 4 years ago
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 2 years ago
- PaDEL ws descriptors engine☆14Jul 3, 2018Updated 7 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- This workflow includes Quantitative Structure-Activity Relationship (QSAR) models to predict the hERG-related cardiotoxicity of chemicals…☆10Jul 21, 2022Updated 3 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆90Jun 18, 2026Updated 2 weeks ago
- A package to identify matched molecular pairs and use them to predict property changes.☆290Jun 3, 2026Updated 3 weeks ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆51Sep 3, 2020Updated 5 years ago
- Code for memory-assisted reinforcement learning☆24Oct 19, 2020Updated 5 years ago
- MolEnc: a molecular encoder using rdkit and OCaml.☆21May 12, 2026Updated last month
- A Python toolbox to work with molecular similarity☆44Sep 9, 2025Updated 9 months ago
- Graph-based machine learning for chemical property prediction☆34Feb 13, 2025Updated last year
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆32Jul 1, 2024Updated 2 years ago
- 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.
- scikit-learn classes for molecular vectorization using RDKit☆205Nov 2, 2025Updated 8 months ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 5 years ago
- DeepMol: A Machine and Deep Learning Framework for Computational Chemistry☆178Mar 26, 2026Updated 3 months ago
- Python tool for generate fingerprints of a molecule☆86Jun 27, 2025Updated last year
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆153Mar 16, 2023Updated 3 years ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆20Feb 10, 2023Updated 3 years ago
- Interface for AutoDock, molecule parameterization☆371Jun 15, 2026Updated 2 weeks ago
- Supporting Information of Publications☆14Mar 24, 2019Updated 7 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆508Jun 21, 2026Updated last week
- 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.
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆67Sep 5, 2022Updated 3 years ago
- Molecule Validation and Standardization☆186Apr 16, 2020Updated 6 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆2,395Jun 12, 2026Updated 2 weeks ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆35Feb 22, 2024Updated 2 years ago
- Scoring of shape and ESP similarity with RDKit☆235Aug 19, 2025Updated 10 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆47Jan 27, 2022Updated 4 years ago
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- GaudiMM: A modular optimization platform for molecular design☆32May 10, 2024Updated 2 years ago
- ChEMBL database structure pipelines☆244Nov 24, 2025Updated 7 months 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.
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆1,027Updated this week
- Refined and extended version of ChemTS☆123Jun 6, 2026Updated 3 weeks ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆50Jan 10, 2024Updated 2 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆52Jun 3, 2020Updated 6 years ago
- ☆32Jan 16, 2020Updated 6 years ago
- Blood–Brain Barrier Penetration Prediction Enhanced by Uncertainty Estimation☆13Feb 24, 2022Updated 4 years ago
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆10Oct 11, 2022Updated 3 years ago