bp-kelley / descriptastorusLinks
Descriptor computation(chemistry) and (optional) storage for machine learning
☆272Updated last year
Alternatives and similar repositories for descriptastorus
Users that are interested in descriptastorus are comparing it to the libraries listed below
Sorting:
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆243Updated 2 years ago
- CReM: chemically reasonable mutations framework☆257Updated last week
- A package to identify matched molecular pairs and use them to predict property changes.☆263Updated 7 months ago
- ChEMBL database structure pipelines☆229Updated last month
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆151Updated 2 years ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆188Updated 3 years ago
- Molecule Validation and Standardization☆177Updated 5 years ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆216Updated 3 months ago
- ☆172Updated 3 years ago
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆188Updated 3 weeks ago
- A Python wrapper for PaDEL-Descriptor software☆221Updated 7 months ago
- ☆188Updated 2 years ago
- Some useful RDKit functions☆213Updated 2 weeks ago
- Auto3D generates low-energy conformers from SMILES/SDF☆182Updated 7 months ago
- 3D molecular fingerprints☆140Updated 10 months ago
- active learning for accelerated high-throughput virtual screening☆197Updated last year
- Scoring of shape and ESP similarity with RDKit☆232Updated 4 months ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆201Updated 10 months ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆180Updated 2 years ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆197Updated 4 years ago
- molfeat - the hub for all your molecular featurizers☆220Updated 6 months ago
- A script to run structural alerts using the RDKit and ChEMBL☆153Updated 2 years ago
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆247Updated 3 years ago
- SMILES Pair Encoding: A data-driven substructure representation of chemicals☆214Updated 2 years ago
- Software package for computer aided synthesis planning☆244Updated 2 years ago
- Template-free prediction of organic reaction outcomes☆160Updated 6 years ago
- ☆134Updated 3 years ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆202Updated 11 months ago
- ☆366Updated 7 months ago
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆249Updated 3 months ago