apahl / mol_frame
Chemical Structure Handling for Pandas DataFrames
☆31Updated last year
Related projects: ⓘ
- Given an RDKit molecule that does not sanitise, correct it until it does☆36Updated 5 months 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…☆49Updated 4 months ago
- Package for consistent reporting of relative free energy results☆37Updated 3 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆26Updated 4 years ago
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆17Updated 3 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆27Updated 7 months ago
- Materials from the (virtual) 2020 RDKit UGM☆51Updated 3 years ago
- RDKit Tools for the IPython Notebook☆45Updated 5 years ago
- Repository for the SCS Spring School on Digital Chemistry☆20Updated last year
- Python script to lookup pKa values☆22Updated 3 months ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆30Updated this week
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆26Updated 2 years ago
- Synthetic Bayesian Classification☆40Updated 3 years ago
- Generate canonical molecule identifiers for quantum chemistry database☆23Updated 3 years ago
- ☆24Updated last year
- mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data☆30Updated last week
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆51Updated 7 months ago
- Create molecular hashes☆26Updated 5 years ago
- Dynamic pharmacophore modeling of molecular interactions☆29Updated 4 months ago
- Experimental small molecule hydration free energy dataset☆30Updated 2 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆61Updated last year
- A command line application to launch molecular dynamics simulations with OpenMM☆39Updated 2 years ago
- ☆41Updated 2 years ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆31Updated 3 years ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆32Updated last month
- ☆17Updated 7 months ago
- ☆14Updated 8 months ago
- Updated version of Silicos-it's shape-based alignment tool☆39Updated 5 months ago
- Materials from the 2023 RDKit UGM☆34Updated 8 months ago
- Sire Molecular Simulations Framework☆39Updated last week