patonlab / Sterimol
Calculate Sterimol Parameters from Sructure Input/Output Files
☆21Updated 4 years ago
Alternatives and similar repositories for Sterimol:
Users that are interested in Sterimol are comparing it to the libraries listed below
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆50Updated 2 months ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆28Updated 2 years ago
- Machine Learning model for molecular micro-pKa prediction☆38Updated 4 months ago
- ☆61Updated last month
- ☆73Updated last year
- Example scripts using the CSD Python API☆63Updated 3 weeks ago
- Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…☆19Updated last year
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 2 years ago
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆33Updated 3 years ago
- mordred web interface☆13Updated 2 years ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆43Updated 3 years ago
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆41Updated this week
- ☆15Updated 3 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆63Updated last month
- Materials from the 2023 RDKit UGM☆34Updated last year
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆63Updated last year
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆56Updated last year
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆16Updated 7 months ago
- tmQM dataset files☆46Updated 5 months ago
- Platforms to predict reactivity for substitution reactions.☆17Updated 3 years ago
- Prediction molecular structure from NMR spectra☆26Updated 10 months ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated 9 months ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆57Updated last year
- A simple program to solve the Eyring Equation and first/second order kinetics.☆20Updated last year
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆34Updated last year
- Martini 3 small-molecule database☆56Updated 5 months ago
- OpenMM plugin to interface with PLUMED☆60Updated 2 months ago
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆25Updated 6 months ago
- Different run and analysis scripts as described in the research guides.☆12Updated 2 years ago
- ☆64Updated last year