mordred web interface
☆17Dec 9, 2022Updated 3 years ago
Alternatives and similar repositories for mordred-web
Users that are interested in mordred-web are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Structural optimization of drug molecules by generative deep learning.☆17Apr 9, 2026Updated 6 months ago
- Calculate Sterimol Parameters from Sructure Input/Output Files☆28Sep 26, 2026Updated last month
- 2D/3D generation for small compounds☆32Feb 2, 2020Updated 6 years ago
- Command line tool providing BOSS generated OPLS-AA/CM1A(-LBCC) parameters for organic molecules and ligands.☆11Oct 5, 2017Updated 9 years ago
- Simplex representation of molecular structure - a chemoinformatic tool for calculation of simplex descriptors☆15Apr 13, 2023Updated 3 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Repo hosting the MetFrag website☆11Apr 6, 2026Updated 6 months ago
- MolEnc: a molecular encoder using rdkit and OCaml.☆21May 12, 2026Updated 5 months ago
- RetroPath2.0 to pathways☆18Jan 28, 2026Updated 8 months ago
- ☆11Jun 13, 2023Updated 3 years ago
- Shiny app for retention time prediction☆11Dec 1, 2025Updated 10 months ago
- Scripts and instructions for deploying ORCA quantum chemistry program on Linux.☆18Jan 14, 2026Updated 9 months ago
- Old development repository (outdated)☆14Aug 27, 2018Updated 8 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆32Jul 1, 2024Updated 2 years ago
- Intrinsic Peak Analysis (IPA) pipeline for peak-picking in large-scale untargeted small molecule analysis including metabolomics, lipidom…☆17Oct 1, 2026Updated 3 weeks ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- ☆27Aug 4, 2024Updated 2 years ago
- Resources for and by the #codingForChemists Discord community!☆10Jun 18, 2023Updated 3 years ago
- Code and results for Machine Learning Models to Accelerate the Design of Polymeric Long-Acting Injectables☆16Sep 29, 2022Updated 4 years ago
- eMetabolomics project: Mass Annotation based on in silico Generated Metabolites☆17Oct 30, 2022Updated 3 years ago
- ☆19Aug 4, 2024Updated 2 years ago
- APBS & PDB2PQR - software for biomolecular electrostatics and solvation☆33Jun 11, 2022Updated 4 years ago
- Flash entropy search☆18Sep 24, 2023Updated 3 years ago
- Clustering of MS² Spectra for Metabolite Identification☆10Apr 2, 2022Updated 4 years ago
- An Avogadro plugin with a gui to create packmol input files and run packmol from within Avogadro.☆13Mar 3, 2010Updated 16 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- substructure search in large combinatorial spaces using openchemlib☆23Sep 28, 2026Updated 3 weeks ago
- Scripts for calculating RESP charges with Gaussian, starting only with .xyz file of your compound. Generate .mol2, .frcmod and .pdb with …☆10Mar 26, 2019Updated 7 years ago
- Metabolomics software for database-assisted deconvolution of MS/MS spectra☆20Jan 24, 2024Updated 2 years ago
- Extracts data from tables with complicated structures.☆18Mar 14, 2025Updated last year
- Residue Interaction Network ResidUe Selector☆16Jul 21, 2026Updated 3 months ago
- Bondorder and formal charge determination for molecules☆10Jan 16, 2022Updated 4 years ago
- Data Integration and Processing for Computational Toxicology☆16Oct 7, 2026Updated 3 weeks ago
- PyMOL plugin to calculate accessible contact volumes on PDB structures☆13Mar 17, 2025Updated last year
- Torsion profile calculation and analysis made easy! Get quick access to various methods.☆13Dec 19, 2025Updated 10 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆41Aug 14, 2026Updated 2 months ago
- Create, use, and analyze machine learning potentials within the many-body expansion framework.☆10Sep 4, 2025Updated last year
- Custom trained GRACE-OFFF models☆11Jun 2, 2026Updated 4 months ago
- a molecular descriptor calculator☆484Feb 7, 2024Updated 2 years ago
- The MDAnalysis Toolkits Registry☆19Updated this week
- Script developed to extract information from xml files including chemical reactions from US patents (1976-Sep2016) curated by Daniel M Lo…☆11Sep 18, 2025Updated last year
- ☆14Jul 13, 2022Updated 4 years ago