☆40Feb 20, 2026Updated last month
Alternatives and similar repositories for mod
Users that are interested in mod are comparing it to the libraries listed below
Sorting:
- A lightweight generic cheminformatics toolkit☆19Apr 14, 2016Updated 9 years ago
- Another Molecular String Representation☆10Updated this week
- A chemical Organic Synthesis Exploration Tool☆11Nov 19, 2018Updated 7 years ago
- Zeobuilder is an extensible GUI-toolkit for molecular model construction.☆13Feb 15, 2019Updated 7 years ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆17Oct 4, 2021Updated 4 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆39Mar 5, 2026Updated 2 weeks ago
- Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions☆10Apr 11, 2021Updated 4 years ago
- Synthesis of molecules from fragments into larger molecules using graph-based representations and techniques.☆13Nov 25, 2015Updated 10 years ago
- Utilities for interacting with PubChem☆18Feb 11, 2015Updated 11 years ago
- A generative model for molecular generation via multi-step chemical reactions☆14Jul 24, 2024Updated last year
- A Fast Chemical Graph Generator☆94Mar 5, 2026Updated 2 weeks ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- ☆15Nov 7, 2022Updated 3 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Jun 30, 2025Updated 8 months ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- Create molecular hashes☆27Jul 18, 2019Updated 6 years ago
- Target prediction☆13May 8, 2020Updated 5 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- CGRs, molecules and reactions manipulation☆51Oct 31, 2022Updated 3 years ago
- ☆14May 9, 2018Updated 7 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- Starting point for GNN research projects: implementation of baseline GNNs on standard datasets together with hyperparameter tuning and ev…☆10Jun 11, 2024Updated last year
- Open Source, Prepare a molecular dynamic simulation from scratch without installing local VMD, use LigParGen for topology, it is one of t…☆13Jul 3, 2023Updated 2 years ago
- A unified and modular interface to homology modelling software☆12Sep 27, 2023Updated 2 years ago
- ☆13Aug 5, 2025Updated 7 months ago
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 3 years ago
- mirror of https://zhanglab.ccmb.med.umich.edu/EDTSurf/☆10Jun 20, 2023Updated 2 years ago
- A program for the conformational search in flexible acyclic molecules☆11Jul 12, 2022Updated 3 years ago
- Reaction Decoder Tool (RDT) - Atom Atom Mapping Tool☆79Jan 11, 2022Updated 4 years ago
- This reposotory is used to document the work of the NFDI Section (Meta)Data Working Group on Ontology Harmonization and Mapping.☆17Updated this week
- Automated Complex Generator☆14Dec 16, 2024Updated last year
- A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.☆13May 29, 2020Updated 5 years ago
- Modular deep learning framework for chemical reactions☆63Jan 13, 2026Updated 2 months ago
- Algorithms and datastructures for phylogenetics☆14Dec 24, 2025Updated 2 months ago
- A library for writing chemical and biological data management systems☆10Oct 24, 2019Updated 6 years ago
- Software tool for metabolic modelling in Systems Biology☆10Dec 30, 2020Updated 5 years ago
- A general graph neural network for the prediction of reaction-level properties☆10Dec 12, 2024Updated last year
- An OpenSMILES compliant C++ SMILES/SMARTS parser☆15Jul 19, 2015Updated 10 years ago
- AqSolDB: A curated aqueous solubility dataset contains 9.982 unique compounds.☆29Apr 18, 2020Updated 5 years ago