Search Results for "chemistry"
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Showing 16 open source projects for "chemistry"
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Automate contact and company data extractionGenerate leads at scale without building or maintaining scrapers. Use 10,000+ ready-made tools that handle authentication, pagination, and anti-bot protection. Pull data from business directories, social profiles, and public sources, then export to your CRM or database via API. Schedule recurring extractions, enrich existing datasets, and integrate with your workflows.
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ChemCrow
Chemcrow
...It integrates AI models with chemical knowledge bases to provide intelligent recommendations for synthesis planning, reaction prediction, and material discovery. This tool helps automate and accelerate research in computational chemistry and drug development. -
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DeepChem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, etc
DeepChem aims to provide a high-quality open-source toolchain that democratizes the use of deep learning in drug discovery, materials science, quantum chemistry, and biology. DeepChem currently supports Python 3.7 through 3.9 and requires these packages on any condition. DeepChem has a number of "soft" requirements. If you face some errors like ImportError: This class requires XXXX, you may need to install some packages. Deepchem provides support for TensorFlow, PyTorch, JAX and each requires an individual pip Installation. ... -
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GNNPCSAFT Chat
Chatbot with GNNPCSAFT
In this app, you can chat with LLM models (Gemini or Ollama) with GNNPCSAFT tools, allowing you to ask questions about the PC-SAFT parameters of various compounds, predict thermodynamic properties, and get insights into the GNNPCSAFT's performance. -
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GNNPCSAFT
Smart Thermodynamic Modeling with Graph Neural Networks
The GNNPCSAFT app is an implementation of our project that focuses on using Graph Neural Networks (GNN) to estimate the pure-component parameters of the Equation of State PC-SAFT. We developed this app so the scientific community can access the model's results easily. In this app, the estimated pure-component parameters can be used to calculate thermodynamic properties and compare them with experimental data from the ThermoML Archive. More info on github repository. -
Desktop and Mobile Device Management SoftwareDesktop Central is a unified endpoint management (UEM) solution that helps in managing servers, laptops, desktops, smartphones, and tablets from a central location.
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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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GNNePCSAFT
Smart Thermodynamic Modeling with Graph Neural Networks
The GNNPCSAFT app is an implementation of our project that focuses on using Graph Neural Networks (GNN) to estimate the pure-component parameters of the Equation of State PC-SAFT. We developed this app so the scientific community can access the model's results easily. In this app, the estimated pure-component parameters can be used to calculate thermodynamic properties and compare them with experimental data from the ThermoML Archive. More info on github repository. -
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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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ME_DSS
Microemulsion Decision Support System
This application allow user to predict microemulsion region based on algorithm consisted of artificial neural networks and random forests. Those techniques combined create Decision Support System. Application was created as a part of project K/DSC/000033 subsidy for young researchers from Polish Ministry of Higher Education. -
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Lightspeed golf course management softwareFrom tee sheet management, point of sale and payment processing to marketing, automation, reporting and more—Lightspeed is built for the pro shop, restaurant, back office, beverage cart and beyond.
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Structlab is a machine learning C++ framework for structured domains, which provides a toolbox of learning methods and tools for preprocessing and visualization. It also provides a GUI to setup elaborate experiments in a visual and intuitive way.
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The aim of the project is to provide open source collection of algorithms in the field of spectroscopy: data handling and processing, modeling and artificial intelligence tools.
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Mito-MAS-m is a simulator of the mitochondrial inner membrane and the enzymatic complexes embedded in it, implementing a coarse-grained (CG) model of the molecules using rigid structures and Dissipative Particules Dynamics (DPD) as motion equation.
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The program NAcMoS (Nucleic Acid Modeling System) is a software package that leads to a natural classification of RNAs represented as weighted graphs.
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mySQL db app that stores chemical structures, calc. descriptors and property values. It has a descriptor calculator and a method that filters descriptors correlated with property values. Easy to plug-in your descriptor calc. Ideal for QSAR specialists!
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Diagram (JGraph) driven simulator. Bondgraphs > nonlinear differantial system > plot: implemented for economics and ecology. Network analysis: emergy propagation implemented. Would also fit for electronics, mechanics, cost, GWP, footprint analysis.
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lazar (Lazy Structure-Activity Relationships) is a tool for the prediction of toxic activities of chemical structures.
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