Coughy1991 / Reaction_condition_recommendation
Code for training machine learning model for reaction condition prediction
☆41Updated 5 years ago
Alternatives and similar repositories for Reaction_condition_recommendation:
Users that are interested in Reaction_condition_recommendation are comparing it to the libraries listed below
- Open-source tool for synthons-based library design.☆79Updated 4 months ago
- ☆73Updated last year
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆48Updated 4 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆66Updated 3 weeks ago
- Ligand bioactivity prediction☆57Updated 9 months ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- The graph-convolutional neural network for pka prediction☆78Updated last year
- ☆45Updated 4 years ago
- Retrosynthetic prediction with Atom Environments☆37Updated last year
- Chemical reaction data cleaning☆30Updated 3 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- ☆56Updated 2 years ago
- 3D ligand-based pharmacophore modeling☆48Updated last year
- ☆21Updated 4 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- Thompson Sampling☆66Updated 3 weeks ago
- Tools to train synthesis prediction models☆23Updated 11 months ago
- Kinase-focused fragment library☆65Updated 3 months ago
- Smash molecule and obtain significant fragments☆18Updated 3 years ago
- ☆20Updated 2 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆82Updated 3 years ago
- Optimized version of the Reaction Decoder Tool (RDTool)☆17Updated 4 years ago
- An open library to work with pharmacophores.☆45Updated last year
- ☆46Updated 2 years ago
- Platforms to predict reactivity for substitution reactions.☆19Updated 3 years ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆71Updated 4 months ago
- Dimorphite-DL adds hydrogen atoms to molecular representations, as appropriate for a user-specified pH range. It is a fast, accurate, acc…☆29Updated last year
- ☆31Updated 5 years ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆86Updated last month
- Synthetic Bayesian Classification☆41Updated 4 years ago