lithium0003 / JSME_ipywidget
JSME Molecule Editor ipywidget for jupyter notebook
☆12Updated 2 years ago
Related projects ⓘ
Alternatives and complementary repositories for JSME_ipywidget
- ☆33Updated 8 months ago
- ☆32Updated 3 years ago
- Computational Chemistry Workflows☆53Updated 2 years ago
- Dynamic pharmacophore modeling of molecular interactions☆31Updated 6 months ago
- ☆27Updated 3 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- ☆25Updated 3 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆35Updated last year
- tools for building qsar models☆15Updated 5 years ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆31Updated this week
- Cloud-based Drug Binding Structure Prediction☆33Updated 2 months ago
- ☆17Updated 9 months ago
- Chemical Structure Handling for Pandas DataFrames☆32Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆32Updated 10 months ago
- Updated version of Silicos-it's shape-based alignment tool☆40Updated 7 months ago
- ☆18Updated 3 years ago
- The code for the QuickVina homepage.☆30Updated 2 years ago
- ☆20Updated 5 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆36Updated 7 months ago
- ☆26Updated 10 months ago
- An implementation of the Solubility Forecast Index (SFI)☆19Updated 2 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆33Updated 3 years ago
- Dihedral Parametrization in the Cloud with TorchANI☆10Updated 11 months ago
- ☆13Updated 11 months ago
- This package contains tools for setting up hybrid-topology FE calculations☆25Updated this week
- A fragment-based molecular assembly toolkit☆22Updated this week
- Estimating Nucleophilicity and Electrophilicity with Automated Quantum Chemistry-Based Computations of Methyl Affinities☆10Updated last month
- Machine learning accelerated docking screens☆27Updated last month
- ☆28Updated last year
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆24Updated 4 months ago