lukasturcani / atomliteLinks
Store your chemical data in a single file!
☆12Updated 9 months ago
Alternatives and similar repositories for atomlite
Users that are interested in atomlite are comparing it to the libraries listed below
Sorting:
- ☆27Updated 7 months ago
- ☆31Updated 2 years ago
- A collection of molecular optimisers and property calculators for use with stk.☆24Updated 2 months ago
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆23Updated 3 months ago
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆13Updated last year
- ☆19Updated last month
- fastsolv python package, website, and paper code☆38Updated 5 months ago
- Catalyst design for the Morita−Baylis−Hillman Reaction using a graph-based genetic algorithm☆10Updated last year
- A fragment-based molecular assembly toolkit☆43Updated 2 months ago
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆51Updated 2 months ago
- ☆36Updated last year
- Chemistry-related Python utilities used in the RXN universe☆25Updated last year
- Mordred port in cpp☆54Updated 11 months ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆37Updated last year
- Quick and dirty protonation☆18Updated 3 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆32Updated last year
- Synthetic Bayesian Classification☆49Updated 5 years ago
- Machine Learning model for molecular micro-pKa prediction☆51Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated last week
- Molecular Library Toolbox☆64Updated last week
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆22Updated last year
- Draw molecules with plotly!☆53Updated last month
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆40Updated 2 years ago
- Fast Molecular Property Prediction with mordredcommunity☆57Updated 2 months ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Updated last year
- ☆40Updated 3 years ago
- Automated reaction discovery and dataset generation with the growing string method☆21Updated 6 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆38Updated 2 years ago
- ☆35Updated last year
- A new python package to visualize molecules in dots hover☆13Updated last year