bp-kelley / descriptastorusView external linksLinks
Descriptor computation(chemistry) and (optional) storage for machine learning
☆275Oct 26, 2024Updated last year
Alternatives and similar repositories for descriptastorus
Users that are interested in descriptastorus are comparing it to the libraries listed below
Sorting:
- Message Passing Neural Networks for Molecule Property Prediction☆2,262Feb 3, 2026Updated last week
- active learning for accelerated high-throughput virtual screening☆201Jun 15, 2024Updated last year
- Molecular Processing Made Easy.☆527Jun 10, 2024Updated last year
- a molecular descriptor calculator☆458Feb 7, 2024Updated 2 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆273Jan 25, 2026Updated 2 weeks ago
- Auto3D generates low-energy conformers from SMILES/SDF☆187Jan 22, 2026Updated 3 weeks ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆247Apr 13, 2023Updated 2 years ago
- CReM: chemically reasonable mutations framework☆261Dec 16, 2025Updated last month
- A script to run structural alerts using the RDKit and ChEMBL☆156Aug 1, 2023Updated 2 years ago
- 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
- Explainer for black box models that predict molecule properties☆347May 8, 2025Updated 9 months ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆828May 17, 2025Updated 8 months ago
- Python package for graph neural networks in chemistry and biology☆790Nov 1, 2023Updated 2 years ago
- A Python package for calculating molecular features☆216Jan 9, 2026Updated last month
- 3D molecular fingerprints☆140Feb 4, 2025Updated last year
- Synthetic Bayesian Classification☆49Jan 18, 2021Updated 5 years ago
- pythonic interface to virtual screening software☆92Sep 4, 2025Updated 5 months ago
- Interactive molecule viewer for 2D structures☆246Dec 27, 2025Updated last month
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆334Jul 20, 2021Updated 4 years ago
- Scoring of shape and ESP similarity with RDKit☆232Aug 19, 2025Updated 5 months ago
- ChEMBL database structure pipelines☆231Nov 24, 2025Updated 2 months ago
- A python package for chemical space visualization.☆150Dec 17, 2024Updated last year
- Simple package for fast molecular similarity searches☆161Feb 3, 2026Updated last week
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆193Jan 27, 2022Updated 4 years ago
- molfeat - the hub for all your molecular featurizers☆221May 27, 2025Updated 8 months ago
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆424Jun 28, 2022Updated 3 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆205Feb 15, 2025Updated 11 months ago
- Generate images of molecules and their properties for use in presentations and reports☆44Jul 21, 2022Updated 3 years ago
- A tool for retrosynthetic planning☆788Dec 9, 2025Updated 2 months ago
- add-on to plotly which show molecule images on mouseover!☆259Apr 10, 2024Updated last year
- Interaction Fingerprints for protein-ligand complexes and more☆474Feb 1, 2026Updated last week
- ATOM3D: tasks on molecules in three dimensions☆318Mar 2, 2023Updated 2 years ago
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆249Apr 26, 2022Updated 3 years ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆152Mar 16, 2023Updated 2 years ago
- Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation☆317Jan 4, 2024Updated 2 years ago
- ☆100Feb 15, 2024Updated last year
- ☆49Oct 8, 2020Updated 5 years ago
- bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.☆486Oct 27, 2024Updated last year
- Graph neural networks for molecular design.☆379Mar 11, 2023Updated 2 years ago