syngenta / linchemin
Linked Chemical Information. LinChemIn is a Python toolkit that leverages the native connectivity of Chemical Reaction Data and provides actionable insights. The toolkit provides a program interface to several Computer-Aided Synthesis Prediction tools, allowing users to devise and calculate metrics on predicted Chemical Synthetic Routes.
☆34Updated last year
Alternatives and similar repositories for linchemin:
Users that are interested in linchemin are comparing it to the libraries listed below
- ☆34Updated last year
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 5 months ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated 11 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- Mordred port in cpp☆42Updated last month
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated 10 months ago
- Machine Learning model for molecular micro-pKa prediction☆41Updated 5 months ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆35Updated last week
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆23Updated 2 months ago
- Deep learning for compound price prediction☆19Updated 7 months ago
- Code to analyze SAR datasets for Nonadditivity☆18Updated 3 years ago
- Chemical reaction data cleaning☆30Updated 2 years ago
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆25Updated 4 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- AI-augmented R-group exploration in medicinal chemistry☆15Updated 6 months ago
- ☆21Updated 5 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆37Updated 11 months ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆17Updated 2 years ago
- ☆28Updated last year
- ☆15Updated 8 months ago
- Materials from the 2023 RDKit UGM☆34Updated last year
- An implementation of the Solubility Forecast Index (SFI)☆20Updated 2 years ago
- ☆26Updated 9 months ago
- ☆15Updated last year
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Updated 2 months ago
- ☆22Updated 3 years ago
- An open library to work with pharmacophores.☆45Updated last year
- A collections of scripts for working molecular dynamics simulations☆42Updated 10 months ago
- Program to create tautomers and ionisation states relevant to physiological pH.☆10Updated 7 years ago
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆17Updated 4 years ago