ASKCOS / askcos-core
Python package for the ASKCOS platform for prediction of chemical reactivity
☆15Updated 2 years ago
Related projects: ⓘ
- ☆21Updated 3 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆25Updated last month
- Synthetic Bayesian Classification☆40Updated 3 years ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆45Updated 3 years ago
- ReTReK: data-driven ReTrosynthesis planning application using Retrosynthesis Knowledge☆29Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆42Updated 2 years ago
- Code for training machine learning model for reaction condition prediction☆36Updated 4 years ago
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆17Updated 3 years ago
- Platforms to predict reactivity for substitution reactions.☆17Updated 3 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆22Updated 4 months ago
- Chemical reaction data cleaning☆30Updated 2 years ago
- Chemistry-related Python utilities used in the RXN universe☆21Updated 2 months ago
- A bayesian retrosynthesis algorithm☆12Updated 3 years ago
- Augmented Memory and Beam Enumeration implementation☆21Updated 3 months ago
- Twitter retrosynthesis bot☆11Updated 2 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆43Updated 6 months ago
- ☆44Updated 3 years ago
- BitBIRCH clustering algorithm☆26Updated last month
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆30Updated 8 months ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆21Updated last year
- ☆24Updated last year
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆33Updated 3 months ago
- Library for processing molecules and reactions in python way☆33Updated 3 weeks ago
- Data and model repository for the ASKCOS application☆13Updated 2 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆20Updated 11 months ago
- Materials from the 2023 RDKit UGM☆34Updated 8 months ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆63Updated last month
- ☆33Updated 6 months ago
- ☆22Updated last year
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆22Updated last year