cimm-kzn / CIMtoolsLinks
☆15Updated 7 months ago
Alternatives and similar repositories for CIMtools
Users that are interested in CIMtools are comparing it to the libraries listed below
Sorting:
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 3 years ago
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆23Updated last year
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆31Updated last year
- Chemistry-related Python utilities used in the RXN universe☆25Updated last year
- Synthetic Bayesian Classification☆45Updated 4 years ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Updated 2 years ago
- GraphRXN☆29Updated 2 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆26Updated this week
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆36Updated last year
- fastsolv python package, website, and paper code☆31Updated this week
- Implementation of the SGNN graph neural network for 1H and 13C NMR prediction and a tool for distinguishing different molecules based on …☆15Updated last year
- ☆28Updated 2 years ago
- Store your chemical data in a single file!☆12Updated 3 months ago
- Code for training machine learning model for reaction condition prediction☆45Updated 5 years ago
- ☆14Updated 3 years ago
- Platforms to predict reactivity for substitution reactions.☆20Updated 4 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆27Updated 10 months ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆34Updated last year
- ☆15Updated 3 months ago
- Chemical reaction data cleaning☆30Updated 3 years ago
- Fast Molecular Property Prediction with mordredcommunity☆48Updated 2 weeks ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- ☆28Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆44Updated 3 years ago
- Modeling Tanimoto distributions for RDKit☆17Updated 5 years ago
- Twitter retrosynthesis bot☆13Updated 3 years ago
- Automated analysis of LCMS data for high throughput chemistry experiments☆21Updated last week
- Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions☆10Updated 4 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 5 months ago
- Automagically resolve the best structure for molecules across several databases from identifiers☆24Updated 3 weeks ago