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 last 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☆43Updated last year
- ☆31Updated last year
- Molecular Library Toolbox☆61Updated 3 weeks ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆54Updated 4 months ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated 11 months ago
- Mordred port in cpp☆50Updated 7 months ago
- ☆65Updated 3 months ago
- Repository for the 2024 OpenFE industry benchmark efforts☆25Updated 3 weeks ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 2 months ago
- LoQI: Low Energy QM Informed Conformer Generation☆40Updated 2 months ago
- ☆31Updated 2 years ago
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆27Updated 10 months ago
- ☆25Updated 3 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Enable cheminformatics and quantum chemistry☆76Updated last year
- ☆57Updated 3 months ago
- Dynamic pharmacophore modeling of molecular interactions☆36Updated last year
- Python-based GUI to collect Feedback of Chemist in Molecules☆52Updated last year
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated 2 weeks ago
- ☆30Updated 2 months ago
- The official repository of Uni-pKa☆82Updated 6 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.☆54Updated 6 months ago
- A fragment-based molecular assembly toolkit☆38Updated 3 weeks 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 4 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆130Updated 3 weeks ago
- ☆28Updated last year
- ☆35Updated last year
- Standalone charge assignment from Espaloma framework.☆41Updated 2 weeks ago
- fastsolv python package, website, and paper code☆36Updated last month
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆34Updated last year