apahl / mol_frameLinks
Chemical Structure Handling for Pandas DataFrames
☆33Updated 2 years ago
Alternatives and similar repositories for mol_frame
Users that are interested in mol_frame are comparing it to the libraries listed below
Sorting:
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- RDKit Tools for the IPython Notebook☆46Updated 6 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 3 years ago
- Calculation of water/solvent partition coefficients with Gromacs.☆28Updated 11 months ago
- Generate canonical molecule identifiers for quantum chemistry database☆23Updated 4 years ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆32Updated 4 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- Enable cheminformatics and quantum chemistry☆76Updated last year
- Machine learning predictions of bond dissociation energy☆64Updated last year
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆33Updated 2 months ago
- The official repository of Uni-pKa☆72Updated 5 months ago
- rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)☆33Updated 2 years ago
- ☆37Updated 2 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆31Updated last year
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- ☆76Updated 2 years ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆60Updated last year
- Create molecular hashes☆27Updated 6 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆38Updated 3 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Open-source tool for synthons-based library design.☆82Updated 8 months ago
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆50Updated 2 weeks ago
- Solvation Structure and Thermodynamic Mapping☆40Updated last year
- Mordred port in cpp☆50Updated 6 months ago
- ☆17Updated last year
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆18Updated 4 years ago
- Draw molecules with plotly!☆49Updated 5 months ago
- Synthetic Bayesian Classification☆46Updated 4 years ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆50Updated this week