heid-lab / chemtorchLinks
Open-source framework for chemical reaction modeling in PyTorch
☆24Updated this week
Alternatives and similar repositories for chemtorch
Users that are interested in chemtorch are comparing it to the libraries listed below
Sorting:
- PolyMetriX is a comprehensive Python library that powers the entire machine learning workflow for polymer informatics.☆20Updated last week
- Machine learning accelerated docking screens☆60Updated 8 months ago
- Extraction and re-use(ability) of chemical information from common scientific documents containing ChemDraw files☆21Updated 4 years ago
- Fast Molecular Property Prediction with mordredcommunity☆52Updated last week
- CheMeleon Descriptor-based Foundation Model☆90Updated 3 weeks ago
- Enable cheminformatics and quantum chemistry☆76Updated last year
- Computer-aided synthesis planning☆35Updated this week
- JSME Molecule Editor ipywidget for jupyter notebook☆12Updated 3 months ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆34Updated last year
- A JupyterLab plugin implementing the XSMILES visualization☆12Updated 2 years ago
- Code for training machine learning model for reaction condition prediction☆47Updated 5 years ago
- This repository includes pKa data digitized and curated from reference books published by IUPAC.☆70Updated 5 months ago
- An open-source effort towards accessible polymer data☆39Updated 4 years ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆84Updated 2 weeks ago
- Downloads USPTO patents and finds molecules related to keyword queries☆67Updated last year
- Community-Maintained Version of mordred☆85Updated this week
- A meticulously curated resource list focused on computational methods for drug discovery.☆77Updated last week
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆36Updated last year
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆43Updated 3 weeks ago
- Repository for the SCS Spring School on Digital Chemistry☆20Updated 2 years ago
- A comprehensive toolkit for predicting free energies☆56Updated 9 months ago
- Better Data Splits for Machine Learning☆88Updated last week
- SECS is a machine learning framework designed for structure elucidation from spectra such as NMR and IR.☆20Updated last week
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆72Updated 6 months ago
- A molecular identifier and descriptor for all domains of chemistry.☆24Updated 9 months ago
- Store your chemical data in a single file!☆12Updated 5 months ago
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆65Updated 9 months ago
- ☆44Updated 6 months ago
- A Python toolbox to work with molecular similarity☆42Updated last month
- ☆31Updated last year