ncats / molvec
A feeble attempt at molecular recognition (in the literal sense)
☆59Updated 3 months ago
Related projects: ⓘ
- Interactive data analysis and visualisation with chemical intelligence☆90Updated last week
- ☆93Updated 3 years ago
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆17Updated 3 years ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆63Updated last month
- A Sequence Generation Model for Reaction Diagram Parsing☆53Updated last year
- Tools to automatically convert and proccess cdx and cdxml files in python☆35Updated 3 months ago
- CGRs, molecules and reactions manipulation☆43Updated last year
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 3 years ago
- This repo contains ReactionDataExtractor v.2 - software toolkit for extraction of information from chemical reaction schemes☆18Updated 11 months ago
- Python toolkit for resolving chemical schematic diagrams.☆37Updated 4 years ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆73Updated last year
- ☆58Updated this week
- This repository contains the code for https://decimer.ai☆35Updated 10 months ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆78Updated 3 years ago
- The Chemical Data Processing Toolkit☆65Updated last week
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆54Updated 6 months ago
- Open-source tool for synthons-based library design.☆68Updated last year
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆40Updated 2 weeks ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆61Updated last year
- Library for processing molecules and reactions in python way☆33Updated 3 weeks ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆53Updated last year
- ☆70Updated last year
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆18Updated 8 months ago
- Chemical structure detection and segmentation tool for Journal articles.☆78Updated last month
- Converts clipboard content to smiles and much more☆54Updated 3 months ago
- ☆40Updated 2 months ago
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆78Updated 4 months ago
- Smash molecule and obtain significant fragments☆17Updated 3 years ago
- ☆108Updated last year
- The graph-convolutional neural network for pka prediction☆61Updated 8 months ago