bp-kelley / descriptastorusLinks
Descriptor computation(chemistry) and (optional) storage for machine learning
☆265Updated 9 months ago
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…☆239Updated 2 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆242Updated 2 months ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆185Updated 3 years ago
- ChEMBL database structure pipelines☆212Updated 11 months ago
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆187Updated 2 years ago
- CReM: chemically reasonable mutations framework☆236Updated last month
- ☆163Updated 3 years ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆149Updated 2 years ago
- Molecule Validation and Standardization☆174Updated 5 years ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆192Updated last week
- molfeat - the hub for all your molecular featurizers☆218Updated 2 months ago
- A Python wrapper for PaDEL-Descriptor software☆210Updated 3 months ago
- ☆187Updated 2 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆189Updated 5 months ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆162Updated last year
- SMILES Pair Encoding: A data-driven substructure representation of chemicals☆206Updated 2 years ago
- A script to run structural alerts using the RDKit and ChEMBL☆145Updated 2 years ago
- Some useful RDKit functions☆198Updated 3 weeks ago
- De Novo Drug Design with RNNs and Transformers☆147Updated 8 months ago
- Scoring of shape and ESP similarity with RDKit☆221Updated 4 months ago
- 3D molecular fingerprints☆130Updated 5 months ago
- active learning for accelerated high-throughput virtual screening☆187Updated last year
- Auto3D generates low-energy conformers from SMILES/SDF☆174Updated 2 months ago
- Software package for computer aided synthesis planning☆233Updated last year
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆242Updated 3 years ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆179Updated 3 years ago
- ☆127Updated 2 years ago
- ☆357Updated 2 months ago
- Code related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Co…☆178Updated 3 years ago
- Literature of deep learning for graphs in Chemistry and Biology☆201Updated 4 years ago