yanfeiguan / QM_descriptors_calculationLinks
☆17Updated 4 years ago
Alternatives and similar repositories for QM_descriptors_calculation
Users that are interested in QM_descriptors_calculation are comparing it to the libraries listed below
Sorting:
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 3 years ago
- CGRs, molecules and reactions manipulation☆48Updated 2 years ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated 9 months ago
- Platforms to predict reactivity for substitution reactions.☆20Updated 4 years ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆59Updated 2 years ago
- Calculate Sterimol Parameters from Sructure Input/Output Files☆22Updated 2 months ago
- Machine Learning model for molecular micro-pKa prediction☆42Updated 11 months ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆48Updated 4 years ago
- Automatic MARTINI parametrization of small organic molecules☆68Updated 3 months ago
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆27Updated 4 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
- Materials from the 2023 RDKit UGM☆34Updated last year
- ☆76Updated 2 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆23Updated last month
- mordred web interface☆16Updated 2 years ago
- ☆65Updated last month
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆46Updated 2 months ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆50Updated 5 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆128Updated last week
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆27Updated 9 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆79Updated 2 years ago
- The official repository of Uni-pKa☆66Updated 4 months ago
- Different run and analysis scripts as described in the research guides.☆13Updated 3 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated 2 weeks ago
- Example scripts using the CSD Python API☆76Updated last week
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆60Updated last year
- Synthetic Bayesian Classification☆45Updated 4 years ago
- The Chemical Data Processing Toolkit☆97Updated last week