elvismartis / smile2dockLinks
Smile2dock is a one stop molecular converter for docking programs
☆19Updated 2 months ago
Alternatives and similar repositories for smile2dock
Users that are interested in smile2dock are comparing it to the libraries listed below
Sorting:
- In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them☆32Updated 7 months ago
- Creating machine learning algorithms from scratch☆18Updated 5 months ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- ☆28Updated 2 years ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆25Updated 4 months ago
- ☆55Updated 3 weeks ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆52Updated 11 months ago
- Computational Chemistry Workflows☆55Updated 3 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- Ligand-Protein Interaction Mapping☆62Updated 4 months ago
- ☆51Updated 4 months ago
- An open library to work with pharmacophores.☆45Updated 2 years ago
- Quick mapping of Uniprot sequences to PDB structures☆33Updated 5 months ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆40Updated last year
- ☆45Updated 2 months ago
- Open-source online virtual screening tools for large databases☆30Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- ☆54Updated 6 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆40Updated 3 months ago
- ☆67Updated 2 years ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆54Updated 4 months ago
- Fragment Linker Prediction Using Deep Encoder-Decoder Network for PROTAC Drug Design☆11Updated last year
- Experiments for the method comparison paper.☆31Updated last month
- Machine learning accelerated docking screens☆58Updated 8 months ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆63Updated last month
- Molecular Dynamics on Google Compute Engine, Colab, AWS (Amazon Web Services) and other Cloud Computing services☆19Updated last week
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆52Updated 3 months ago
- Code Space of SynLlama☆22Updated 3 months ago
- 📽️ Game-changing scripts for molecular visualization — produce Hollywood-quality visuals with scientific accuracy and cinematic impact☆63Updated 3 weeks ago
- Ready-To-Use Pymol Plugin for Docking and Minimization☆11Updated 2 months ago