patonlab / SterimolLinks
Calculate Sterimol Parameters from Sructure Input/Output Files
☆23Updated 4 months ago
Alternatives and similar repositories for Sterimol
Users that are interested in Sterimol are comparing it to the libraries listed below
Sorting:
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 3 years ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated 10 months ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- mordred web interface☆16Updated 2 years ago
- Machine Learning model for molecular micro-pKa prediction☆43Updated last year
- ☆17Updated 4 years ago
- ☆40Updated last week
- A Python package for calculating molecular features☆180Updated this week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated last month
- ☆65Updated 2 months ago
- Example scripts using the CSD Python API☆80Updated 3 weeks ago
- Martini 3 small molecule database☆65Updated last month
- CGRs, molecules and reactions manipulation☆48Updated 2 years ago
- Machine learning predictions of bond dissociation energy☆65Updated last year
- The official repository of Uni-pKa☆79Updated 6 months ago
- Platforms to predict reactivity for substitution reactions.☆20Updated 4 years ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆43Updated last year
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆50Updated 2 weeks ago
- tmQM dataset files☆54Updated 6 months ago
- QM-based enzyme model generation and validation.☆14Updated last year
- AIMNet-NSE model☆46Updated last year
- ☆33Updated 2 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆129Updated last month
- Automatic Martini force field generator for small organic molecules (up to 25 heavy atoms), Martini 3 compatible☆25Updated 2 months ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆49Updated 4 years ago
- The Chemical Data Processing Toolkit☆98Updated 2 weeks ago
- LoQI: Low Energy QM Informed Conformer Generation☆40Updated last month
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- Δ-QML for medicinal chemistry☆102Updated 4 months ago
- Automatic MARTINI parametrization of small organic molecules☆68Updated 4 months ago