schwallergroup / minervaLinks
☆15Updated 3 months ago
Alternatives and similar repositories for minerva
Users that are interested in minerva are comparing it to the libraries listed below
Sorting:
- Analyzing chemical databases and predicting reaction conditions with cheminformatics☆42Updated last month
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆27Updated 10 months ago
- ☆55Updated 2 months ago
- Building-block and reaction-aware SAScore☆15Updated 5 months ago
- Mordred port in cpp☆50Updated 6 months ago
- Machine Learning model for molecular micro-pKa prediction☆42Updated 11 months ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆52Updated 10 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆69Updated 3 months ago
- fastsolv python package, website, and paper code☆31Updated last week
- Augmented Memory and Beam Enumeration implementation☆25Updated last year
- Synthetic Bayesian Classification☆45Updated 4 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- Thompson Sampling☆73Updated 3 months ago
- ☆44Updated last month
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆27Updated 9 months ago
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆50Updated 3 weeks ago
- Linked Chemical Information. LinChemIn is a Python toolkit that leverages the native connectivity of Chemical Reaction Data and provides …☆41Updated 3 months ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- Simple User-Friendly Reaction Format☆17Updated 10 months ago
- ☆20Updated last month
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆47Updated 4 years ago
- Chemical reaction data cleaning☆30Updated 3 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆87Updated 4 years ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆46Updated 2 months ago
- Refined and extended version of ChemTS☆110Updated 2 weeks ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆78Updated last month
- Open-source tool for synthons-based library design.☆81Updated 7 months ago
- SMARTS sanitization☆29Updated 3 months ago
- Tools to train synthesis prediction models☆27Updated last year