rxn4chemistry / disconnection_aware_retrosynthesisLinks
☆30Updated 2 years ago
Alternatives and similar repositories for disconnection_aware_retrosynthesis
Users that are interested in disconnection_aware_retrosynthesis are comparing it to the libraries listed below
Sorting:
- Useful functions for working with small molecules☆53Updated 6 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
- ☆74Updated 2 years ago
- ☆21Updated 4 years ago
- pythonic interface to virtual screening software☆88Updated 2 years ago
- Tools to train synthesis prediction models☆27Updated last year
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆33Updated last year
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆25Updated 9 months ago
- Name Reaction Ontology☆43Updated 2 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆65Updated 5 months ago
- substructure search in large combinatorial spaces using openchemlib☆22Updated last month
- ☆91Updated 2 years ago
- ☆19Updated 2 months ago
- ☆37Updated 4 years ago
- Preprocessing of datasets of chemical reactions: standardization, filtering, augmentation, tokenization, etc.☆13Updated last year
- Chemical reaction data cleaning☆30Updated 3 years ago
- ☆23Updated last year
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆18Updated 4 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆22Updated 3 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆69Updated 2 months ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- ☆28Updated 2 years ago
- ☆28Updated last year
- Pretrained SMILES transformation model for finetuning for diverse molecular tasks.☆44Updated 3 years ago
- ☆55Updated last year
- Applying deep neural networks for retrosynthesis tasks☆37Updated 5 years ago
- Action sequence prediction for arbitrary chemical equations☆26Updated 4 years ago
- A simple molecule fragmentation method.☆36Updated last year
- ☆28Updated 2 years ago