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:
- pythonic interface to virtual screening software☆89Updated 2 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆44Updated 3 years ago
- An implementation of Delaney's ESOL method using the RDKit☆58Updated 6 years ago
- Python 3 fork for the preparation scripts contained in AutoDockTools☆20Updated 4 years ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆52Updated 2 months ago
- ☆24Updated 2 years ago
- Python for chemoinformatics☆51Updated 6 years ago
- The graph-convolutional neural network for pka prediction☆82Updated last year
- ☆85Updated last year
- Updated version of Silicos-it's shape-based alignment tool☆43Updated last year
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆69Updated 5 months ago
- The official repository of Uni-pKa☆66Updated 4 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆47Updated 6 months ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 5 months ago
- ☆38Updated 4 years ago
- ☆76Updated 2 years ago
- ☆74Updated 2 years ago
- Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…☆24Updated 7 years ago
- Open-source tool for synthons-based library design.☆81Updated 7 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆77Updated last month
- Kinase-focused fragment library☆65Updated last month
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆44Updated 2 years ago
- ☆93Updated 6 months ago
- ☆46Updated 3 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆36Updated last year
- Ligand bioactivity prediction☆58Updated last year
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆42Updated last year
- substructure search in large combinatorial spaces using openchemlib☆22Updated 3 weeks ago
- AI-powered Virtual Screening☆85Updated 2 years ago
- Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets☆10Updated 3 weeks ago