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2. List of cheminformatics toolkits - Wikipedia

   en.wikipedia.org/wiki/List_of_Cheminformatics...

   Assemble molecules from elements or submolecules. Apply reactions on input reactant structures, resulting in output of reaction product structures. Generate molecular fingerprints. Fingerprints are bit-vectors where individual bits correspond to the presence or absence of structural features.

3. JME Molecule Editor - Wikipedia

   en.wikipedia.org/wiki/JME_Molecule_Editor

   The JME Molecule Editor is a molecule editor Java applet with which users make and edit drawings of molecules and reactions (including generating substructure queries), and can display molecules within an HTML page. [1] The editor can generate Daylight simplified molecular-input line-entry system (SMILES) or MDL Molfiles of the created structures.

4. Comparison of software for molecular mechanics modeling

   en.wikipedia.org/wiki/Comparison_of_software_for...

   Proprietary, free academic use, source code Beckman Institute: NWChem: No No Yes Yes No No Yes No No High-performance computational chemistry software, includes quantum mechanics, molecular dynamics and combined QM-MM methods Free open source, Educational Community License version 2.0 NWChem: Protein Local Optimization Program: No Yes Yes Yes ...

5. Spartan (chemistry software) - Wikipedia

   en.wikipedia.org/wiki/Spartan_(chemistry_software)

   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] thermochemical recipes including G3(MP2) [6] and T1.

6. List of software for nanostructures modeling - Wikipedia

   en.wikipedia.org/wiki/List_of_software_for...

   Three dimensional molecular model of an all-carbon tubular fullerene. This is a list of notable computer programs that are used to model nanostructures at the levels of classical mechanics [1] and quantum mechanics. Furiousatoms [2] - a powerful software for molecular modelling and visualization; Aionics.io [3] - a powerful platform for ...

7. List of free and open-source software packages - Wikipedia

   en.wikipedia.org/wiki/List_of_free_and_open...

   This is a list of free and open-source software (FOSS) packages, computer software licensed under free software licenses and open-source licenses. Software that fits the Free Software Definition may be more appropriately called free software ; the GNU project in particular objects to their works being referred to as open-source . [ 1 ]