A Python wrapper for PaDEL-Descriptor software
☆228Apr 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☆470Feb 7, 2024Updated 2 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆278Oct 26, 2024Updated last year
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆56Feb 27, 2022Updated 4 years ago
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 2 years ago
- PaDEL ws descriptors engine☆13Jul 3, 2018Updated 7 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆87Oct 23, 2025Updated 6 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆283Jan 25, 2026Updated 3 months 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.☆21Apr 9, 2026Updated 3 weeks ago
- Graph-based machine learning for chemical property prediction☆34Feb 13, 2025Updated last year
- A Python toolbox to work with molecular similarity☆45Sep 9, 2025Updated 7 months ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆32Jul 1, 2024Updated last year
- scikit-learn classes for molecular vectorization using RDKit☆202Nov 2, 2025Updated 6 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- 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☆175Mar 26, 2026Updated last month
- Python tool for generate fingerprints of a molecule☆87Jun 27, 2025Updated 10 months ago
- Interface for AutoDock, molecule parameterization☆361Apr 24, 2026Updated last week
- 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
- Supporting Information of Publications☆14Mar 24, 2019Updated 7 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆495Updated this week
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆63Sep 5, 2022Updated 3 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.
- Molecule Validation and Standardization☆183Apr 16, 2020Updated 6 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆2,347Apr 24, 2026Updated last week
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Feb 22, 2024Updated 2 years ago
- Scoring of shape and ESP similarity with RDKit☆235Aug 19, 2025Updated 8 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆46Jan 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 last year
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆47Jan 10, 2024Updated 2 years ago
- ChEMBL database structure pipelines☆238Nov 24, 2025Updated 5 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Refined and extended version of ChemTS☆121Apr 5, 2026Updated 3 weeks ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆52Jun 3, 2020Updated 5 years ago
- ☆32Jan 16, 2020Updated 6 years ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆232Apr 21, 2026Updated last week
- Blood–Brain Barrier Penetration Prediction Enhanced by Uncertainty Estimation☆12Feb 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
- Molecular Processing Made Easy.☆534Jun 10, 2024Updated last year