schwallergroup / minervaLinks
☆13Updated 2 months ago
Alternatives and similar repositories for minerva
Users that are interested in minerva are comparing it to the libraries listed below
Sorting:
- ☆55Updated last month
- Augmented Memory and Beam Enumeration implementation☆25Updated last year
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆25Updated 9 months ago
- Machine Learning model for molecular micro-pKa prediction☆43Updated 10 months ago
- Mordred port in cpp☆50Updated 5 months ago
- ☆42Updated 3 weeks ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆27Updated 8 months ago
- Analyzing chemical databases and predicting reaction conditions with cheminformatics☆39Updated 2 weeks ago
- Linked Chemical Information. LinChemIn is a Python toolkit that leverages the native connectivity of Chemical Reaction Data and provides …☆41Updated 2 months ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆52Updated 9 months ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆78Updated last month
- Building-block and reaction-aware SAScore☆14Updated 5 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- Converts clipboard content to smiles and much more☆61Updated last year
- SMARTS sanitization☆28Updated 2 months ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆42Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆69Updated 2 months ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 5 months ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆47Updated 4 years ago
- Synthetic Bayesian Classification☆44Updated 4 years ago
- Thompson Sampling☆71Updated 3 months ago
- Uni-FEP-Benchmarks is a benchmark dataset designed to systematically evaluate Uni-FEP.☆35Updated 2 weeks ago
- A repository for evaluating single-step retrosynthesis algorithms☆17Updated last year
- Library for processing molecules and reactions in python way☆44Updated this week
- 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
- ☆20Updated last week
- ☆15Updated 2 years ago
- ☆11Updated 8 months ago