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Spartan is a molecular modelling and computational chemistry application from Wavefunction. [2] It contains code for molecular mechanics , semi-empirical methods , ab initio models , [ 3 ] density functional models , [ 4 ] post-Hartree–Fock models, [ 5 ] and thermochemical recipes including G3(MP2) [ 6 ] and T1. [ 7 ]
High performance GPU-accelerated ab initio molecular dynamics and TD/DFT software package for very large molecular or even nanoscale systems. Runs on NVIDIA GPUs and 64-bit Linux, has heavily optimized CUDA code. Proprietary, trial licenses available PetaChem LLC: TINKER: I Yes Yes Yes Yes I I Yes Yes Software tools for molecular design-Tinker ...
EAGLE contains a schematic editor, for designing circuit diagrams. Schematics are stored in files with .SCH extension, parts are defined in device libraries with .LBR extension. Parts can be placed on many sheets and connected together through ports. The PCB layout editor stores board files with the extension .BRD.
Includes glossary, data dictionary, and issue tracking. Supports use case diagrams, auto-generated flow diagrams, screen mock-ups, and free-form diagrams. clang-uml: Unknown Unknown Unknown Unknown No C++ PlantUML, Mermaid.js Generate PlantUML and Mermaild.js diagrams from existing C++ codebase. Dia: Partly No No No
Spreadsheet, Diagrams, Statistical Functions LiSiCA: Python: No 2015 Windows, Linux: Ligand-based virtual screening software that searches for 2D and 3D similarities between a reference compound and a database of target compounds. MagicPlot: GUI: Proprietary: No 2008: January 18, 2021 / 3.0: Any : Nonlinear fitting, batch processing Maple: GUI ...
SMILES generation algorithm for ciprofloxacin: break cycles, then write as branches off a main backbone. The Simplified Molecular Input Line Entry System (SMILES) is a specification in the form of a line notation for describing the structure of chemical species using short ASCII strings.
Use the text button to add text to your diagram. The next 9 buttons are used to add shapes and lines to the diagram. Experiment with them: they are pretty much self explanatory. Below is a drop down list that allows you to choose from several groups of special objects that can be used in your diagram.
Software license Programming language used Astah: ChangeVision, Inc. [1] Windows, macOS 2009-10-19 2024-12-04 (v10) [2] No Commercial Java Cameo Systems Modeler 3DS Catia, No Magic Windows, Linux, macOS Commercial Java Capella: Thales Group & Eclipse Foundation community Windows, Linux, macOS 2015-04-06 [3] 2020-11-17 (v5.0) [4] Yes EPL: Java ...