SEDenmarkLab / molliLinks
Molecular Library Toolbox
☆63Updated 2 weeks ago
Alternatives and similar repositories for molli
Users that are interested in molli are comparing it to the libraries listed below
Sorting:
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 2 years ago
- ☆36Updated last year
- ☆35Updated last year
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆40Updated 2 years ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆53Updated last year
- The official repository of Uni-pKa☆92Updated 10 months ago
- ☆65Updated 6 months ago
- ☆76Updated 2 years ago
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆51Updated last month
- A fragment-based molecular assembly toolkit☆43Updated 2 months ago
- Machine Learning model for molecular micro-pKa prediction☆50Updated last year
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆69Updated 3 years ago
- Open-source tool for synthons-based library design.☆85Updated last year
- Fully automated high-throughput MD pipeline☆88Updated last week
- Mordred port in cpp☆54Updated 11 months ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆60Updated 2 months ago
- ☆43Updated last year
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆60Updated last month
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆46Updated last month
- ☆52Updated 4 months ago
- ☆29Updated 9 months ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆66Updated last year
- Updated version of Silicos-it's shape-based alignment tool☆47Updated 4 months ago
- Fast Molecular Property Prediction with mordredcommunity☆57Updated last month
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆39Updated 3 months ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆85Updated 3 months ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆52Updated last month
- Dynamic pharmacophore modeling of molecular interactions☆38Updated last year
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 10 months ago
- ☆40Updated 2 years ago