0ut0fcontrol / isoRMSDLinks
calculating RMSD between 2 conformers with different atom names
☆14Updated 4 years ago
Alternatives and similar repositories for isoRMSD
Users that are interested in isoRMSD are comparing it to the libraries listed below
Sorting:
- DeltaVina scoring function☆42Updated 8 years ago
- parKVFinder: thread-level parallel KVFinder☆15Updated 7 months ago
- some scripts for analysis of MD and CADD. And some tutorials.☆61Updated last year
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆55Updated 3 years ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆43Updated last year
- 3D ligand-based pharmacophore modeling☆52Updated 7 months ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆59Updated 7 months ago
- ☆19Updated 3 years ago
- RF-Score-VS binary☆31Updated 7 years ago
- Open-source online virtual screening tools for large databases☆34Updated 3 weeks ago
- ☆31Updated last year
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆47Updated 2 years ago
- ☆66Updated 2 months ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆44Updated last year
- ☆52Updated 7 months ago
- Fully automated high-throughput MD pipeline☆85Updated 3 months ago
- ☆33Updated 3 years ago
- Collection of Python scripts to setup and run simulations with OpenMM☆17Updated 5 years ago
- Analysis of contacts in molecular dynamics trajectories☆45Updated 6 years ago
- An open library to work with pharmacophores.☆48Updated 2 years ago
- implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking☆69Updated 8 months ago
- ☆42Updated 3 years ago
- Computational Chemistry Workflows☆56Updated 3 years ago
- Kinase-focused fragment library☆67Updated 3 weeks ago
- This is a machine-learning based protein-ligand scoring function.☆52Updated 5 years ago
- ☆60Updated 2 years ago
- a tool for protein-ligand binding affinity prediction☆37Updated 2 years ago
- Open-source tool for synthons-based library design.☆83Updated 11 months ago
- Extended Connectivity Interaction Features☆31Updated 4 years ago
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆36Updated 2 weeks ago