elvismartis / smile2dockLinks
Smile2dock is a one stop molecular converter for docking programs
☆19Updated this week
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 8 months ago
- Creating machine learning algorithms from scratch☆18Updated 6 months ago
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆114Updated 2 weeks ago
- An open library to work with pharmacophores.☆46Updated 2 years ago
- Ligand-Protein Interaction Mapping☆62Updated 6 months ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆56Updated 7 months ago
- ☆59Updated 7 months ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- Fully automated high-throughput MD pipeline☆81Updated 2 months ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆26Updated last week
- ☆96Updated 8 months ago
- ☆68Updated 2 years ago
- ☆55Updated last month
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆56Updated 5 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- Code Space of SynLlama☆35Updated 4 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆42Updated 4 months ago
- Going through a setting up a basic cheminformatics pipeline for the target EGFR☆19Updated 7 months ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆52Updated last year
- Open-source tool for synthons-based library design.☆82Updated 9 months ago
- ☆19Updated 3 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆51Updated last month
- Computational Chemistry Workflows☆55Updated 3 years ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆24Updated 4 months ago
- ☆28Updated 2 years ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆37Updated last month
- ☆51Updated 5 months ago
- ☆50Updated last month
- Ready-To-Use Pymol Plugin for Docking and Minimization☆11Updated 3 months ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆56Updated 4 months ago