PatWalters / silly_walks
Identifying silly molecules
☆15Updated 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:
- ☆43Updated 3 years ago
- ☆16Updated 2 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆24Updated 5 months ago
- ☆45Updated 4 years ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- Package for consistent reporting of relative free energy results☆39Updated 2 weeks ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- ☆34Updated last year
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆31Updated last year
- Subpocket-based fingerprint for kinase pocket comparison☆32Updated last year
- Standalone charge assignment from Espaloma framework.☆39Updated 10 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Solvation Structure and Thermodynamic Mapping☆39Updated last year
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- Structure-informed machine learning for kinase modeling☆54Updated this week
- Fragment molecules for quantum mechanics torsion scans☆43Updated 2 weeks ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 4 years ago
- Shape-based alignment of molecules using 3D point-based representation☆21Updated last year
- ☆16Updated last year
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆38Updated 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…☆53Updated last year
- Open-source tool for synthons-based library design.☆79Updated 4 months ago
- Materials from the 2023 RDKit UGM☆34Updated last year
- Quick and dirty protonation☆16Updated 2 years ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆48Updated 4 years ago
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆17Updated 4 years ago
- A collection of notebooks and scripts for the prediction of follow-up compounds in☆11Updated 5 months ago
- Ligand bioactivity prediction☆57Updated 9 months ago
- Mordred port in cpp☆49Updated 2 months ago