AMBIT:Chemical Structure DB&Web Service / Bugs / #7 DMax

#7 DMax - calculation

Milestone: AmbitXT 2.0.1

Status: open-accepted

Owner: Nina Jeliazkova

Labels: PBT module (15)

Priority: 5

Updated: 2009-05-23

Created: 2009-05-19

Creator: Nina Jeliazkova

Private: No

For large molecules like Pigment Yellow 83, CAS No. 5567-15-7 which is in the database, the calculation of Dmax takes several minutes. The result for PY83 is 10.33 Angstrom but my estimation with Molecular Modeling Pro gives 20 Angstrom

Nina Jeliazkova - 2009-05-21

MAX Length 18.06305242028268
MAX Diameter 10.329696874244997
MIN diameter 9.709017124832371

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Nina Jeliazkova - 2009-05-22

Display warning message "Please be patient" during the calculations

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Nina Jeliazkova - 2009-05-23

Revision: 840
Dmax button modified to calculate the length of the molecule, instead of second largest dimension

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Nina Jeliazkova - 2009-05-23

status: open --> open-accepted
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DMax - calculation

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