Descriptor computation(chemistry) and (optional) storage for machine learning
☆279Oct 26, 2024Updated last year
Alternatives and similar repositories for descriptastorus
Users that are interested in descriptastorus are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Message Passing Neural Networks for Molecule Property Prediction☆2,365Apr 24, 2026Updated last month
- active learning for accelerated high-throughput virtual screening☆206Jun 15, 2024Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆285Jan 25, 2026Updated 4 months ago
- Molecular Processing Made Easy.☆534Updated this week
- a molecular descriptor calculator☆472Feb 7, 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.
- Python package for graph neural networks in chemistry and biology☆803Nov 1, 2023Updated 2 years ago
- Explainer for black box models that predict molecule properties☆351Apr 1, 2026Updated last month
- Synthetic Bayesian Classification☆50Jan 18, 2021Updated 5 years ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆248Apr 13, 2023Updated 3 years ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆845May 17, 2025Updated last year
- CReM: chemically reasonable mutations framework☆270Mar 17, 2026Updated 2 months ago
- A script to run structural alerts using the RDKit and ChEMBL☆166Feb 17, 2026Updated 3 months ago
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆335Jul 20, 2021Updated 4 years ago
- molfeat - the hub for all your molecular featurizers☆226May 27, 2025Updated 11 months 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.
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆236Apr 21, 2026Updated last month
- pythonic interface to virtual screening software☆91Sep 4, 2025Updated 8 months ago
- 3D molecular fingerprints☆142Feb 4, 2025Updated last year
- Interactive molecule viewer for 2D structures☆254Dec 27, 2025Updated 4 months ago
- ☆105Feb 15, 2024Updated 2 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆192Jan 22, 2026Updated 4 months ago
- A python package for chemical space visualization.☆152Apr 6, 2026Updated last month
- ATOM3D: tasks on molecules in three dimensions☆320Mar 2, 2023Updated 3 years ago
- Simple package for fast molecular similarity searches☆170Mar 11, 2026Updated 2 months ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- A curated list of resources for machine learning for small-molecule drug discovery☆240Nov 25, 2023Updated 2 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆210Feb 15, 2025Updated last year
- ☆49Oct 8, 2020Updated 5 years ago
- ChEMBL database structure pipelines☆241Nov 24, 2025Updated 6 months ago
- Scoring of shape and ESP similarity with RDKit☆235Aug 19, 2025Updated 9 months ago
- A Python package for calculating molecular features☆225May 18, 2026Updated last week
- Graph neural networks for molecular design.☆380Mar 11, 2023Updated 3 years ago
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆435Jun 28, 2022Updated 3 years ago
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆249Apr 26, 2022Updated 4 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.
- Interaction Fingerprints for protein-ligand complexes and more☆499May 19, 2026Updated last week
- A tool for retrosynthetic planning☆836Apr 13, 2026Updated last month
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆69Feb 21, 2024Updated 2 years ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆196Jan 27, 2022Updated 4 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Apr 30, 2024Updated 2 years ago
- bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.☆494Oct 27, 2024Updated last year
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆153Mar 16, 2023Updated 3 years ago