schwallergroup / minervaLinks
☆12Updated 2 weeks ago
Alternatives and similar repositories for minerva
Users that are interested in minerva are comparing it to the libraries listed below
Sorting:
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 7 months ago
- Machine Learning model for molecular micro-pKa prediction☆41Updated 8 months ago
- Mordred port in cpp☆49Updated 3 months ago
- Synthetic Bayesian Classification☆43Updated 4 years ago
- ☆51Updated last month
- Reinforcement learning prioritizes general applicability in reaction optimization☆21Updated 3 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- Chemical reaction data cleaning☆30Updated 3 years ago
- Building-block and reaction-aware SAScore☆13Updated 3 months ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆67Updated this week
- Tools to train synthesis prediction models☆25Updated last year
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆23Updated last month
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated last year
- rule-based virtual polymer library generator☆36Updated this week
- SMARTS sanitization☆25Updated last week
- ☆24Updated 7 months ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆72Updated 2 weeks ago
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆56Updated 5 months ago
- Analyzing chemical databases and predicting reaction conditions with cheminformatics☆36Updated this week
- Simple, lightweight package for genetic algorithms on molecules☆56Updated 7 months ago
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆23Updated 9 months ago
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆25Updated 6 months ago
- Simple User-Friendly Reaction Format☆17Updated 7 months ago
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆49Updated this week
- Materials from the 2023 RDKit UGM☆34Updated last year
- A repository for evaluating single-step retrosynthesis algorithms☆17Updated 10 months ago
- ☆29Updated last year
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…