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☆11Apr 6, 2026Updated 6 months ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆21Aug 25, 2021Updated 5 years ago
- Clustering of MS² Spectra for Metabolite Identification☆10Apr 2, 2022Updated 4 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
- SMILES reading benchmark☆16Aug 17, 2018Updated 8 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.
- source code of passatuto by Kerstin Scheubert☆10Jan 20, 2017Updated 9 years ago
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Jul 28, 2021Updated 5 years ago
- Applications using AMBIT and examples how to call AMBIT modules☆15Feb 19, 2022Updated 4 years ago
- ☆40Jan 31, 2022Updated 4 years ago
- ☆15Oct 9, 2025Updated last year
- MolEnc: a molecular encoder using rdkit and OCaml.☆21May 12, 2026Updated 5 months ago
- Modeling Tanimoto distributions for RDKit☆20Feb 28, 2020Updated 6 years ago
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆13Dec 19, 2017Updated 8 years ago
- Markdown to LaTeX beamer slides☆10Oct 16, 2026Updated last week
- 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.
- ☆17Apr 22, 2025Updated last year
- Chemical Similarity Enrichment analysis of metabolomics datasets☆32Jul 19, 2024Updated 2 years ago
- Playground for experiments on the official http://bioconductor.org/packages/devel/bioc/html/RMassBank.html☆13Nov 30, 2025Updated 10 months ago
- EChemDID and various USER packages for LAMMPS.☆11Jan 20, 2023Updated 3 years ago
- Quasiclassical and classical dynamics with Gaussian☆13Apr 26, 2021Updated 5 years ago
- Estimating Nucleophilicity and Electrophilicity with Automated Quantum Chemistry-Based Computations of Methyl Affinities☆15Oct 21, 2024Updated 2 years ago
- Python script that receives a molecular dynamics or Monte Carlo trajectory and performs agglomerative clustering to classify similar stru…☆30Sep 28, 2026Updated last month
- A Molecular Stereostructure Descriptor based on Spherical Projection☆13Nov 14, 2025Updated 11 months ago
- ☆12Aug 14, 2025Updated last year
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- ☆24Mar 26, 2025Updated last year
- ☆13Jan 16, 2025Updated last year
- mmCIF-based extension dictionary for computed structure models☆24Feb 5, 2026Updated 8 months ago
- a Graph database and R package for omic data integration☆20Oct 28, 2016Updated 10 years ago
- Metabolic In silico Network Expansion (MINE) Database Construction and DB Logic☆22Apr 21, 2026Updated 6 months ago
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Jan 12, 2021Updated 5 years 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
- The IUCr CIF core dictionary☆24Oct 20, 2026Updated last week
- Metabolomics software for database-assisted deconvolution of MS/MS spectra☆20Jan 24, 2024Updated 2 years ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Quick tools for materials chemistry☆19May 29, 2024Updated 2 years ago
- 📖 mmCIF support for hybrid/integrative models☆26Oct 6, 2026Updated 3 weeks ago
- Principal Interacting Orbital analysis for python 3☆10Oct 29, 2023Updated 3 years ago
- Coming Soon...☆10Mar 14, 2022Updated 4 years ago
- Getting started with BAML for creating and querying knowledge graphs with LLMs☆21May 20, 2025Updated last year
- A generative model for molecular generation via multi-step chemical reactions☆14Jul 24, 2024Updated 2 years ago
- Bomberman inspired game made in the Bevy engine☆13Jan 25, 2026Updated 9 months ago