jvalegre / robertLinks
Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Chemistry studies with only one command line.
☆50Updated this week
Alternatives and similar repositories for robert
Users that are interested in robert are comparing it to the libraries listed below
Sorting:
- Machine Learning model for molecular micro-pKa prediction☆44Updated last year
- Molecular Library Toolbox☆61Updated last month
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆57Updated 5 months ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated last year
- ☆65Updated 3 months ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆30Updated 3 years ago
- LoQI: Low Energy QM Informed Conformer Generation☆41Updated last week
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Mordred port in cpp☆50Updated 8 months ago
- ☆32Updated last year
- Dynamic pharmacophore modeling of molecular interactions☆36Updated last year
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated last week
- ☆25Updated 4 months ago
- Fast Molecular Property Prediction with mordredcommunity☆54Updated last month
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆75Updated 3 weeks ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆52Updated last year
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 3 months ago
- Enable cheminformatics and quantum chemistry☆77Updated last year
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆49Updated 4 years ago
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆27Updated 11 months ago
- Calculate Sterimol Parameters from Sructure Input/Output Files☆24Updated 5 months ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- ☆30Updated 2 months ago
- ☆77Updated 2 years ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- Computational Chemistry Workflows☆56Updated 3 years ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆57Updated 7 months ago
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆32Updated 5 months ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆38Updated 2 years ago