kienerj / molecule-slide-generator
Generate images of molecules and their properties for use in presentations and reports
☆44Updated 2 years ago
Alternatives and similar repositories for molecule-slide-generator:
Users that are interested in molecule-slide-generator are comparing it to the libraries listed below
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated 8 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆34Updated last year
- Synthetic Bayesian Classification☆40Updated 4 years ago
- Machine Learning model for molecular micro-pKa prediction☆38Updated 3 months ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- ☆33Updated 10 months ago
- A Comprehensive Topological Complexity Indicator for Small Molecules☆15Updated 4 months ago
- ☆44Updated 4 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 2 years ago
- ☆26Updated last year
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- ☆15Updated 3 years ago
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆40Updated last week
- ☆25Updated 7 months ago
- Dynamic pharmacophore modeling of molecular interactions☆33Updated 8 months ago
- Materials from the 2023 RDKit UGM☆34Updated last year
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆17Updated 4 years ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆33Updated this week
- Given an RDKit molecule that does not sanitise, correct it until it does☆36Updated 9 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆62Updated last month
- Computational Chemistry Workflows☆54Updated 2 years ago
- ☆72Updated last year
- ☆19Updated 2 years ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆36Updated this week
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆28Updated 2 years ago
- The official repository of Uni-pKa☆42Updated last month
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆25Updated last month
- ☆26Updated last month
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆63Updated last year