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," capable of calculating 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: Superposition 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 ■Utilizing various APIs such as Java, .NET, and Microservices for use in custom applications *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. We are also focused on improving and streamlining compliance-related operations concerning regulated substances, and we have provided various solutions primarily to pharmaceutical companies, as well as chemical companies, universities, and government agencies. We contribute to accelerating drug discovery and reducing costs with our cutting-edge cheminformatics systems.
