WangYitian123 / RTlogDLinks
☆13Updated last year
Alternatives and similar repositories for RTlogD
Users that are interested in RTlogD are comparing it to the libraries listed below
Sorting:
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets☆10Updated 2 months ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Updated 2 years ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆52Updated 3 months ago
- ☆38Updated 4 years ago
- An implementation of Delaney's ESOL method using the RDKit☆60Updated 7 years ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆69Updated 7 months ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆94Updated 6 months ago
- Python 3 fork for the preparation scripts contained in AutoDockTools☆20Updated 4 years ago
- The graph-convolutional neural network for pka prediction☆88Updated last year
- pythonic interface to virtual screening software☆90Updated last month
- Updated version of Silicos-it's shape-based alignment tool☆43Updated last week
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆41Updated last year
- ☆27Updated 2 years ago
- Open-source tool for synthons-based library design.☆82Updated 9 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆77Updated last month
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 5 years ago
- Conformer Multi-Instance Machine Learning☆59Updated last week
- Kinase-focused fragment library☆66Updated last week
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆62Updated last year
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- ☆28Updated 2 years ago
- ☆47Updated 5 years ago
- ☆76Updated 2 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated last year
- Machine learning accelerated docking screens☆60Updated 8 months ago
- The official repository of Uni-pKa☆79Updated 6 months ago
- RF-Score-VS binary☆31Updated 6 years ago
- 3D pharmacophore signatures and fingerprints☆108Updated 5 months ago