snu-micc / BR-SAScoreLinks
Building-block and reaction-aware SAScore
☆14Updated 3 months ago
Alternatives and similar repositories for BR-SAScore
Users that are interested in BR-SAScore 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 8 months ago
- Augmented Memory and Beam Enumeration implementation☆24Updated last year
- ☆16Updated 11 months ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆54Updated 3 months ago
- Chemical reaction data cleaning☆30Updated 3 years ago
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆33Updated 2 years ago
- ☆25Updated 2 years ago
- ☆27Updated last year
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆25Updated last year
- Precise reaction atom-to-atom mapping with LocalMapper☆37Updated 2 months ago
- Analyzing chemical databases and predicting reaction conditions with cheminformatics☆36Updated 3 weeks ago
- Finding organic reaction mechanism with reaction and mechanistic templates☆23Updated last month
- DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis☆19Updated last month
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 3 months ago
- ☆46Updated 5 months ago
- ☆51Updated 2 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- ☆26Updated 2 years ago
- Benchmarking deep learning models generating molecules in 3D☆16Updated 2 months ago
- ☆12Updated last month
- AI-augmented R-group exploration in medicinal chemistry☆17Updated 9 months ago
- ☆20Updated 2 years ago
- ☆28Updated last year
- ☆17Updated 3 weeks ago
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆12Updated 8 months ago
- Retrosynthetic prediction with Atom Environments☆37Updated 2 years ago
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆25Updated 6 months ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆25Updated 3 months ago
- ☆45Updated 4 years ago
- Synthetic Bayesian Classification☆43Updated 4 years ago