Coughy1991 / Reaction_condition_recommendationLinks
Code for training machine learning model for reaction condition prediction
☆43Updated 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
Sorting:
- Open-source tool for synthons-based library design.☆81Updated 6 months ago
- ☆76Updated 2 years ago
- Ligand bioactivity prediction☆58Updated last year
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆85Updated 3 years ago
- ☆21Updated 4 years ago
- ☆46Updated 4 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- Tools to train synthesis prediction models☆27Updated last year
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆61Updated last year
- The graph-convolutional neural network for pka prediction☆82Updated last year
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆49Updated 4 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆70Updated 4 months ago
- Synthetic Bayesian Classification☆44Updated 4 years ago
- ☆56Updated 2 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆33Updated last year
- Kinase-focused fragment library☆65Updated 3 weeks ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆69Updated 2 months ago
- ☆82Updated 11 months ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆90Updated 4 months ago
- Python for chemoinformatics☆51Updated 6 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆36Updated last year
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆25Updated 9 months ago
- The official repository of Uni-pKa☆65Updated 4 months ago
- ☆46Updated 2 years ago
- Retrosynthetic prediction with Atom Environments☆37Updated 2 years ago
- pythonic interface to virtual screening software☆88Updated 2 years ago
- ☆28Updated 2 years ago
- Platforms to predict reactivity for substitution reactions.☆20Updated 4 years ago
- Machine learning accelerated docking screens☆57Updated 6 months ago