Molecular Descriptor Calculation "Structural Calculations"
ChemAxon Structural Calculations: Structural Calculations
We have a lineup that allows for the calculation of partial charge, polarization rate, and electronegativity!
Patocoa handles the 'Structural Calculations Group', which is suitable for calculations of charge, conformer generation, localized energy, and more. We offer a lineup that includes the "Charge Plugin," which can calculate partial charges, polarizability, and electronegativity, as well as the "Conformation Plugin" and "Geometry Plugin." 【Features】 ■ Charge Plugin: Calculation of partial charges, polarizability, and electronegativity ■ Conformation Plugin: Generation of conformers, superposition, and MD calculations ■ Geometry Plugin: Calculation of various geometric parameters of molecules *For more details, please refer to the PDF materials or feel free to contact us.
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【Other Features】 ■Charge Plugin ・Polarizability plugin: Calculation of polarizability ・Orbital electronegativity plugin: Calculation of electronegativity ■Conformation Plugin ・3D Alignment plugin: Superimposition of molecules ・Molecular dynamics plugin: Molecular dynamics calculations ■Geometry Plugin ・Topology Analysis Plugin: Topology analysis ・Polar Surface Area Plugin: Calculation of polar surface area 【Usage】 ■As a plugin for Marvin Sketch ■As a cxcalc command line tool ■As a feature of Chemical Terms ■Utilized in custom applications using various APIs such as Java, .NET, and Microservices *For more details, please refer to the PDF document or feel free to contact us.
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【Usage】 ■ Charging, generation of conformers, localized energy, etc. *For more details, please refer to the PDF document or feel free to contact us.
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Patocoa Inc. is a specialized company in drug discovery support systems. Additionally, we focus on improving and streamlining compliance-related operations concerning regulated substances, and we have provided various solutions to pharmaceutical companies, chemical companies, universities, and government agencies. We contribute to accelerating drug discovery and reducing costs with our cutting-edge chemoinformatics systems.