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ChemoSophia is a company specializing in software development and its online application for cheminformatics, bioinformatics, computational toxicology researches as well as physicochemical properties calculation. Our main customers are pharmaceutical, biotechnology and agrochemical companies, as well as academic research groups and environmental agencies integrating computations in their services and products as well as in environmental protection.

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Now we are calculating 1837 molecules
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See also Software for LIST of molecules (or one molecule or ChemoSophia multiconformational molecular model)

Parameters of SDF file for software for complexes


Software
Calculation software:




Elements


Electron properties calculation (Search for critical points of electron density) of complex



1-102 (H-No)

ChemoSophia elastic model for complex



1-102 (H-No)

Fast integration over atomic basins (neglect of higher than 6-th order overlaps (six-center integrals)) in complex



1-102 (H-No)

Integration over atomic basins in complex (two, three, four, five, six-center,... N-center integrals, where N is number of atoms in the structure)



1-102 (H-No)

Physicochemical properties for INORGANIC or ELEMENTORGANIC complex - enthalpy, entropy, Gibbs free energy



1-39 (H-Y), except inert gases 2,10,18,36(He, Ne, Ar, Kr)

Physicochemical properties for ORGANIC complex - enthalpy, entropy, Gibbs free energy, heat capacity (specific heat), bioconcentration factor



organogens and halogens: 1, 6, 7, 8,9,15,16,17,35,53 (H,C, N, O, F, P,S,Cl,Br,I)

Optimization software:
Local minimum search for complex





organogens and halogens: 1, 6, 7, 8,9,15,16,17,35,53 (H,C, N, O, F, P,S,Cl,Br,I)

Extended global minimum search for complex



organogens and halogens: 1, 6, 7, 8,9,15,16,17,35,53 (H,C, N, O, F, P,S,Cl,Br,I)

Local minimum search for LARGE complex



organogens and halogens: 1, 6, 7, 8,9,15,16,17,35,53 (H,C, N, O, F, P,S,Cl,Br,I)

Hydrogens positions refinement



organogens and halogens: 1, 6, 7, 8,9,15,16,17,35,53 (H,C, N, O, F, P,S,Cl,Br,I)


 
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