srijitseal / hermessmilesView external linksLinks
A tool to compare two CSV files of SMILES strings, find overlapping compounds by InChIKey prefix, and generate an HTML visualization of matching structures.
☆16Apr 20, 2025Updated 9 months ago
Alternatives and similar repositories for hermessmiles
Users that are interested in hermessmiles are comparing it to the libraries listed below
Sorting:
- Ready-To-Use Pymol Plugin for Docking and Minimization☆12Nov 15, 2025Updated 3 months ago
- LillyMol Public Code☆16Updated this week
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 8 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Feb 4, 2026Updated last week
- Tools for molecular Docking☆27Jul 24, 2025Updated 6 months ago
- ☆16Apr 27, 2023Updated 2 years ago
- Going through a setting up a basic cheminformatics pipeline for the target EGFR☆19Apr 1, 2025Updated 10 months ago
- ☆16Dec 5, 2025Updated 2 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆46Jan 28, 2026Updated 2 weeks ago
- ☆56Dec 5, 2025Updated 2 months ago
- Mostly deprecated in favor of : https://github.com/hbc/bcbioRNASeq. Quality control, differential gene/transcript expression and pathway …☆24Dec 11, 2017Updated 8 years ago
- GUI for Boltz☆32Jun 11, 2025Updated 8 months ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆20Sep 25, 2024Updated last year
- A toolkit developed to predict and analyze PROTAC-mediated ternary complexes using AlphaFold3 and Boltz-1.☆40Jul 17, 2025Updated 6 months ago
- MzDOCK - An Automated GUI based pipeline for Molecular Docking☆24Sep 2, 2025Updated 5 months ago
- ML-guided visual inspection for molecular docking☆21Jun 3, 2025Updated 8 months ago
- FragIt main repository☆26Apr 11, 2025Updated 10 months ago
- ☆28Jan 11, 2026Updated last month
- A comprehensive Model Context Protocol (MCP) server providing advanced access to the ChEMBL chemical database.☆76Dec 21, 2025Updated last month
- A shiny-based web tool for interactive analysis of DepMap data☆24Feb 13, 2021Updated 5 years ago
- ☆41Jan 15, 2026Updated last month
- Protein design and sculpting using Rosetta and Deep learning methods (RFDiff and Alphafold2)☆47Updated this week
- Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.☆179Sep 19, 2025Updated 4 months ago
- Accompanying analysis code for the FRASER manuscript☆25Aug 27, 2020Updated 5 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Aug 17, 2023Updated 2 years ago
- Docking_py is a python library allowing a simplified use of the Smina, vina, qvina2 and qvinaw docking software. Docking_py can be easily…☆67Jan 13, 2025Updated last year
- Plugin for folding sequences directly in PyMOL☆115Aug 4, 2025Updated 6 months ago
- ☆29Jul 28, 2023Updated 2 years ago
- A Python package for processing molecules with RDKit in scikit-learn☆212Updated this week
- ☆39Jun 24, 2024Updated last year
- Curate datasets with ease.☆32Sep 19, 2024Updated last year
- Implementations of different GNNs from scratch for chemists☆161Dec 28, 2025Updated last month
- ☆30Feb 6, 2026Updated last week
- ☆44Jul 13, 2025Updated 7 months ago
- Quick mapping of Uniprot sequences to PDB structures☆36Apr 1, 2025Updated 10 months ago
- A python implementation of scran computeSumFactors: normalization by deconvolution for single-cell RNA-sequencing☆34Nov 4, 2023Updated 2 years ago
- KDS software for Kinase Drug Selectivity☆11Jun 8, 2023Updated 2 years ago
- A model named ATMOL for predicting molecular property☆10May 2, 2022Updated 3 years ago
- Write reproducible code for getting and processing ChEMBL☆87Sep 14, 2025Updated 5 months ago