sergsb / IUPAC2Struct
IUPAC2Struct
☆36Updated 10 months ago
Alternatives and similar repositories for IUPAC2Struct:
Users that are interested in IUPAC2Struct are comparing it to the libraries listed below
- Chemical reaction data cleaning☆30Updated 3 years ago
- Synthetic Bayesian Classification☆41Updated 4 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 6 months ago
- Code for training machine learning model for reaction condition prediction☆41Updated 4 years ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆71Updated 4 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆66Updated 2 weeks ago
- Library for processing molecules and reactions in python way☆43Updated 2 months ago
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆19Updated last week
- The graph-convolutional neural network for pka prediction☆77Updated last year
- ☆25Updated last year
- Tools to train synthesis prediction models☆23Updated 10 months ago
- ☆24Updated last year
- Retrosynthetic prediction with Atom Environments☆37Updated last year
- CGRs, molecules and reactions manipulation☆46Updated 2 years ago
- Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated last month
- pythonic interface to virtual screening software☆86Updated last year
- Chemistry-related Python utilities used in the RXN universe☆25Updated 9 months ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆47Updated last year
- Platforms to predict reactivity for substitution reactions.☆19Updated 3 years ago
- ☆55Updated last year
- Optimized version of the Reaction Decoder Tool (RDTool)☆17Updated 4 years ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆59Updated last year
- An open library to work with pharmacophores.☆45Updated last year
- ☆23Updated last year
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆17Updated 4 years ago
- SMARTS sanitization☆25Updated last month
- Open-source tool for synthons-based library design.☆79Updated 3 months ago
- Converts clipboard content to smiles and much more☆60Updated 10 months ago
- Data and model repository for the ASKCOS application☆16Updated 3 years ago
- ☆30Updated 2 years ago