yanfeiguan / chemprop-atom-bondLinks
Message Passing Neural Networks for Atomic/Bond Property Prediction
☆19Updated 5 years ago
Alternatives and similar repositories for chemprop-atom-bond
Users that are interested in chemprop-atom-bond are comparing it to the libraries listed below
Sorting:
- Synthetic Bayesian Classification☆47Updated 4 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆90Updated 4 years ago
- ☆23Updated 5 years ago
- pythonic interface to virtual screening software☆91Updated 3 months ago
- Open-source tool for synthons-based library design.☆83Updated 11 months ago
- The official repository of Uni-pKa☆86Updated 8 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆74Updated 6 months ago
- Mordred port in cpp☆50Updated 9 months ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆45Updated last year
- ☆31Updated 2 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆28Updated last year
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆82Updated 5 months ago
- Platforms to predict reactivity for substitution reactions.☆20Updated 4 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆48Updated 4 years ago
- Conformer multi-instance machine Learning☆59Updated 2 months ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 5 years ago
- Tools to train synthesis prediction models☆28Updated last year
- Graph-based generative model☆26Updated 6 years ago
- Data and model repository for the ASKCOS application☆16Updated 3 years ago
- ☆108Updated 4 years ago
- ☆77Updated 2 years ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 9 months ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆52Updated 4 years ago
- CGRs, molecules and reactions manipulation☆50Updated 3 years ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆65Updated last year
- Materials from the 2023 RDKit UGM☆34Updated last year
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆133Updated last month
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year