Search Results for "cheminformatics"
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Showing 22 open source projects for "cheminformatics"
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MolecularGraph.jl
Graph-based molecule modeling toolkit for cheminformatics
MolecularGraph.jl is a graph-based molecule modeling and chemoinformatics analysis toolkit fully implemented in Julia. -
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Scientific Agent Skills
A set of ready to use Agent Skills for research, science, engineering
...It supports any AI agent compatible with the Agent Skills standard, including tools such as Cursor, Claude Code, Codex, and Gemini CLI. The repository includes 135 skills across scientific domains such as genomics, cheminformatics, clinical research, medical imaging, machine learning, physics, materials science, geospatial analysis, and scientific writing. Each skill provides curated documentation, examples, best practices, and integration guidance so agents can execute complex workflows more reliably. It is especially useful for researchers who need AI assistance with databases, Python libraries, literature review, data analysis, and scientific communication. ... -
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DGL
Python package built to ease deep learning on graph
...Scale to giant graphs via multi-GPU acceleration and distributed training infrastructure. DGL empowers a variety of domain-specific projects including DGL-KE for learning large-scale knowledge graph embeddings, DGL-LifeSci for bioinformatics and cheminformatics, and many others. We are keen to bringing graphs closer to deep learning researchers. We want to make it easy to implement graph neural networks model family. We also want to make the combination of graph based modules and tensor based modules (PyTorch or MXNet) as smooth as possible. DGL provides a powerful graph object that can reside on either CPU or GPU. ... -
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luscus
molecular editor and viewer
...The program is developed as a graphical interface for MOLCAS program package, however it's adaptive nature makes possible using luscus with other computational program packages and chemical formats. If you use this program, please cite: G. Kovačević, V. Veryazov, J. Cheminformatics, 7 (2015) 1-10; DOI: 10.1186/s13321-015-0060-z -
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The Chemistry Development Kit (CDK) is a scientific, LGPL-ed library for bio- and cheminformatics and computational chemistry written in Java. The main home page of the CDK is now at: http://cdk.github.io
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AMBIT:Chemical Structure DB&Web Service
Chemical structures database & machine learning with web services API
AMBIT offers a cheminformatics data management for chemical substances, structures and nanomaterials. Flexible structure, similarity and study queries storage, descriptor calculation and predictive models building via REST web services.User interface for creating read across assessment and generating reports, aligned with regulatory and industrial requirements. -
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Chem-Parser
Molecule Sketcher and Immediate Parser to Excel, .SMI and 3D SDF
Chem-Parser is an intuitive and efficient utility designed to streamline the data curation process for QSAR (Quantitative Structure–Activity Relationship) modeling and cheminformatics workflows. This versatile tool allows users to draw chemical structures, parse multiple SMILES strings, and automatically populate a structured table with associated compound names and custom-defined value tags such as biological activity or physicochemical properties. By enabling rapid structure-to-data mapping, Chem-Parser significantly reduces manual effort in dataset preparation, ensuring consistency and accuracy across large compound libraries. ... -
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DataPrep
Python-based data preprocessing tool
DataPrep v0.2 is a Tkinter-based GUI application/tool designed to assist users in data preprocessing, multicollinearity removal, and feature selection for a wide range of applications in Cheminformatics, Bioinformatics, Data Analysis, Feature Selection, Molecular Modeling, Machine Learning, and Quantitative-structure-property relationship (QSPR) studies. It includes functionality to load, process, and save datasets with support for different preprocessing & multicollinearity removal strategies with customizable parameter setting options. -
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Open Drug Discovery Toolkit (ODDT)
Modular and comprehensive toolkit for use in cheminformatics
Open Drug Discovery Toolkit (ODDT) is modular and comprehensive toolkit for use in cheminformatics, molecular modeling etc. ODDT is written in Python, and makes extensive use of Numpy/Scipy. You can use any supported toolkit united under common API (for reference see Pybel or Cinfony). All methods and software based on Pybel/Cinfony should be drop-in compatible with ODDT toolkits. In contrast to its predecessors, which were aimed to have minimalistic API, ODDT introduces extended methods and additional handles. ... -
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This is a modified Java code (based on the approach in J. Cheminformatics 5, 34 (2013)) for calculating molecular descriptors in various per- and polyfluroalkyl substances (PFAS). These molecular descriptors can be subsequently used in other machine learning algorithms to predict carbon-fluorine bond dissociation energies in other PFAS structures.
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CRP - Chemical Reaction Prediction
Predicting Organic Reactions using Neural Networks.
The intend is to solve the forward-reaction prediction problem, where the reactants are known and the interest is in generating the reaction products using Deep learning. This Graphical User Interface takes simplified molecular-input line-entry system (SMILES) as an input and generates the product SMILE & molecule. Beam search is used in Version 2, to generate top 5 predictions. Maximum input length for the model is 15 (excluding spaces). -
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Open Babel is a chemical toolbox designed to speak the many languages of chemical data. It's an open, collaborative project allowing anyone to search, convert, analyze, or store data from molecular modeling, chemistry, biochemistry, or related areas
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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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Avalon Cheminformatics Toolkit
Avalon Toolkit for SMILES-based cheminformatics services
The Avalon Cheminformatics Toolkit contains tools to render and canonicalize SMILES and manipulate MOL file and related formats as well as structure fingerprinting. -
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Chemical structure sketching tool, for use with various cheminformatics applications. Convenient to use and moderately sophisticated. Suitable for viewing, creating and editing MDL MOL files.
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CH5M3D
HTML5 program for drawing and editting molecular structures
...While several useful web pages are included that require no modification, library calls are documented and examples provided to show how more advanced web pages can be created. A paper describing this program is available at the Journal of Cheminformatics (http://www.jcheminf.com/content/5/1/46). -
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chemkit is an open source software library for chemistry applications, particularly in the areas of cheminformatics, molecular visualization and molecular modeling.
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ParallelVSR
ParallelVSR - a pipeline for parallel virtual screening on R platform
ParallelVSR is a cheminformatics pipeline for parallel Virtual Screening (VS) on R platform. With the added advantage of simplicity in using this pipeline, ParallelVSR is designed to meet the challenge of speed in VS. We have integrated Ligand Based Virtual Screening (LBVS) technique which uses ChemmineR - a reliable cheminformatics package on R platform and Structure Based Virtual Screening (SBVS) technique which uses AutoDock Vina - freely available and widely used protein-ligand docking tool. ... -
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JOELib/JOELib2 is a cheminformatics library which supports SMARTS substructure search, descriptor calculation, processing/filtering pipes, conversion of file formats, 100% pure Java, and interfaces to external programs (e.g. Ghemical) are available.
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This project was inspired existing cheminformatics APIs such as the CDK, Marvin, and Frowns. The goal of the project is to produce a full featured cheminfo api for the .Net framework. Early stage dev will focus on data structures and classes for file io.
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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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