Search Results for "rdkit"
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Showing 10 open source projects for "rdkit"
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MolPrep
RDkit-based Molecule Optimization Tool (CLI) in python.
MolPrep is a powerful utility application designed to streamline the preparation and refinement of molecular geometries. With the help of RDKit, this tool enables users to load, clean, standardize, and optimize molecular structures effortlessly. Its robust design ensures scalability and efficiency, making it ideal for chemoinformatics workflows. -
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PoseidonQ - AI/ML Based QSAR Modeling
ML based QSAR Modelling And Translation of Model to Deployable WebApps
- This Software was made with an intention to make QSAR building more efficient and reproducible. - Published in ACS, Journal of Chemical Information and Modeling . Link : https://pubs.acs.org/doi/10.1021/acs.jcim.4c02372 - Simple to use and no compromise on essential features necessary to make reliable QSAR models. - From Generating Reliable ML Based QSAR Models to Developing Your Own QSAR WebApp. For any feedback or queries, contact kabeermuzammil614@gmail.com - Available on Windows... -
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SDF Merger
Desktop application for merging multiple SDF files into a single SDF
...Real-time Progress Tracking: Visual progress bar and status updates during merging Technical Specifications: 1. Language: Python 3 2. GUI Framework: Tkinter 3. Chemistry Library: RDKit for chemical data processing 4. File Formats: Input/Output in SDF format Citation Md. Ismiel Hossen, A. (2026). SDF Merger: A Desktop and Web Tool for Merging Chemical Structure Data Files (v1.1). Zenodo. https://doi.org/10.5281/zenodo.18291398 -
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Jupyter Dock
Perform molecular docking protocols interactively
Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results. These notebooks are Python 3 compatible. Each protocol and Jupyter notebook has its own test folder for testing and reproducibility evaluation. For all notebooks, the demonstration includes the use of AutoDock Vina and Ledock. When available, some alternatives are mentioned in the protocol. Jupyter Dock's initial goal... -
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dualword-chem
chemical viewer
chemical viewer written in C++ (Qt, RDKit) Source code: http://github.com/dualword/dualword-chem -
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RDKit
Open-Source Cheminformatics and Machine Learning
A collection of cheminformatics and machine-learning software written in C++ and Python. NOTE: the RDKit source code and downloads are now in github: https://github.com/rdkit/rdkit The core algorithms and data structures are written in C++. Wrappers are provided to use the toolkit from either Python or Java. Additionally, the RDKit distribution includes a PostgreSQL-based cartridge that allows molecules to be stored in relational database and retrieved via substructure and similarity searches. -
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ParaSim
Parallelized calculation of molecular similarities
Diversity assessments and comparisons of large compound databases require calculating similarities of millions of compounds in an affordable time. ParaSim addresses this challenge by parallelizing the calculations according to the number of computing cores available on a single machine. It is optimized for the throughput of very large numbers of query structures against very large numbers of reference structures. As as special feature, ParaSim allows to store and and to access frequently... -
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MolCore is a open source library for chemistry, intended to bridge between the existing RDKit and Open Babel projects. MolCore will serve as the central "core" code between the two projects.
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rdk_py3_branch
rdkit python 3 support
mercurial repos for the development of a python3 compatible rdkit . -
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Cinfony presents a common API to several cheminformatics toolkits. It uses the Python programming language, and builds on top of OpenBabel, RDKit and the CDK.
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