PatWalters / silly_walksLinks
Identifying silly molecules
☆16Updated 3 years ago
Alternatives and similar repositories for silly_walks
Users that are interested in silly_walks are comparing it to the libraries listed below
Sorting:
- Contains relevant project files to publicly available tautomer database "Tautobase"☆19Updated 3 years ago
- ☆19Updated 3 years ago
- faster docking☆19Updated 4 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Fragment molecules for quantum mechanics torsion scans☆47Updated last month
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated last year
- Shape-based alignment of molecules using 3D point-based representation☆23Updated last year
- GaudiMM: A modular optimization platform for molecular design☆32Updated last year
- Standalone charge assignment from Espaloma framework.☆46Updated 4 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆43Updated last year
- Yet another ML method comparison☆16Updated 3 years ago
- ☆31Updated 2 weeks ago
- Partial Charge assignment for Molecular Dynamics☆23Updated last month
- Tautomer ratios in solution☆28Updated 4 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 7 months ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆53Updated 4 years ago
- ☆27Updated 4 years ago
- ☆35Updated last year
- ☆44Updated 3 years ago
- Generate canonical molecule identifiers for quantum chemistry database☆23Updated 4 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Updated 7 months ago
- Repository for Chemical Perception Sampling Tools☆21Updated last year
- Protein-Ligand Interaction Fingerprints☆21Updated 5 years ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆37Updated last year
- Chemical Structure Handling for Pandas DataFrames☆34Updated 3 years ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆55Updated last year
- This package is meant to calculate the dihedral entropy of a biomolecule. However, it can also calculate the entropy of any binnable dat…☆23Updated 2 years ago
- AutoCorrelation of Pharmacophore Features☆15Updated 2 years ago
- C++/Python Library for Systematic Chemical Space Exploration☆24Updated 4 years ago
- Molecular Generation by Fast Assembly of SMILES Fragments☆57Updated last year