snu-micc / BR-SAScore
Building-block and reaction-aware SAScore
☆13Updated 2 months ago
Alternatives and similar repositories for BR-SAScore:
Users that are interested in BR-SAScore are comparing it to the libraries listed below
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 6 months ago
- Augmented Memory and Beam Enumeration implementation☆24Updated 11 months ago
- ☆42Updated 3 months ago
- ☆12Updated 2 weeks ago
- ☆16Updated 10 months ago
- AI-augmented R-group exploration in medicinal chemistry☆16Updated 7 months ago
- DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis☆15Updated this week
- 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
- Sample-efficient Generative Molecular Design using Memory Manipulation☆33Updated 5 months ago
- ☆27Updated last year
- Analyzing chemical databases and predicting reaction conditions with cheminformatics☆35Updated 3 weeks ago
- Enhanced Thompson Sampling☆10Updated 3 weeks ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆52Updated last month
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- ☆51Updated 2 weeks ago
- Mordred port in cpp☆48Updated 2 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆66Updated 3 weeks ago
- ☆24Updated last year
- Precise reaction atom-to-atom mapping with LocalMapper☆36Updated last month
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆38Updated last year
- Synthetic Bayesian Classification☆41Updated 4 years ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆49Updated 6 months ago
- Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation…☆14Updated 2 weeks ago
- Simple User-Friendly Reaction Format☆17Updated 6 months ago
- Chemistry-related Python utilities used in the RXN universe☆25Updated 9 months ago
- ☆20Updated 2 years ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆24Updated last month
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆45Updated 4 years ago
- ☆24Updated 2 years ago