Bondorder and formal charge determination for molecules
☆10Jan 16, 2022Updated 4 years ago
Alternatives and similar repositories for indigo-bondorder
Users that are interested in indigo-bondorder are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Repo hosting the MetFrag website☆10Apr 6, 2026Updated last month
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆20Aug 25, 2021Updated 4 years ago
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Jul 28, 2021Updated 4 years ago
- Applications using AMBIT and examples how to call AMBIT modules☆15Feb 19, 2022Updated 4 years ago
- SMILES reading benchmark☆16Aug 17, 2018Updated 7 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- ☆15Oct 9, 2025Updated 7 months ago
- ☆38Jan 31, 2022Updated 4 years ago
- Modeling Tanimoto distributions for RDKit☆18Feb 28, 2020Updated 6 years ago
- MolEnc: a molecular encoder using rdkit and OCaml.☆21May 12, 2026Updated last week
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆13Dec 19, 2017Updated 8 years ago
- Intrinsic Peak Analysis (IPA) pipeline for peak-picking in large-scale untargeted small molecule analysis including metabolomics, lipidom…☆16Jun 1, 2023Updated 2 years ago
- Metabolic In silico Network Expansion (MINE) Database Construction and DB Logic☆21Apr 21, 2026Updated 3 weeks ago
- Chemical Similarity Enrichment analysis of metabolomics datasets☆32Jul 19, 2024Updated last year
- Quasiclassical and classical dynamics with Gaussian☆13Apr 26, 2021Updated 5 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- A Molecular Stereostructure Descriptor based on Spherical Projection☆13Nov 14, 2025Updated 6 months ago
- ☆24Mar 26, 2025Updated last year
- a Graph database and R package for omic data integration☆19Oct 28, 2016Updated 9 years ago
- mmCIF-based extension dictionary for computed structure models☆24Feb 5, 2026Updated 3 months ago
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆15Jan 12, 2021Updated 5 years ago
- 📖 mmCIF support for hybrid/integrative models☆25May 4, 2026Updated 2 weeks ago
- Quick tools for materials chemistry☆19May 29, 2024Updated last year
- Metabolomics software for database-assisted deconvolution of MS/MS spectra☆20Jan 24, 2024Updated 2 years ago
- The IUCr CIF core dictionary☆23May 5, 2026Updated 2 weeks ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Coming Soon...☆10Mar 14, 2022Updated 4 years ago
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆19May 3, 2024Updated 2 years ago
- pyRMSD is a small Python package that aims to offer an integrative and efficient way of performing RMSD calculations of large sets of str…☆28Aug 20, 2020Updated 5 years ago
- Tools for handling CIF files, and CIF parsers used for the Crystallography Open Database (COD)☆26May 12, 2026Updated last week
- Bomberman inspired game made in the Bevy engine☆13Jan 25, 2026Updated 3 months ago
- Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package☆29Jan 21, 2026Updated 4 months ago
- ☆20Jun 21, 2022Updated 3 years ago
- Generate PEG topology for GROMACS and LAMMPS☆26Aug 19, 2024Updated last year
- Encoding chemistry to interpret crystallographic data☆27Feb 4, 2026Updated 3 months 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.
- A lightweight visualization tool for molecules and their properties☆15Sep 19, 2017Updated 8 years ago
- geoRge: a computational tool for stable isotope labelling detection in LC/MS-based untargeted metabolomics☆11Sep 17, 2021Updated 4 years ago
- A generative model for molecular generation via multi-step chemical reactions☆14Jul 24, 2024Updated last year
- 2D/3D generation for small compounds☆33Feb 2, 2020Updated 6 years ago
- Python script that receives a molecular dynamics or Monte Carlo trajectory and performs agglomerative clustering to classify similar stru…☆30Updated this week
- Python client for TeraChem Cloud☆13Jun 19, 2025Updated 11 months ago
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆314Dec 9, 2025Updated 5 months ago