[Cdk-devel] Autocorrelation descriptors.

[Stefan B. <ste...@he...>]

Dear developers of the CDK package,

after having tried to reproduce the mass autocorrelation descriptors calculated by CDK and after some investigation in the source code, I found out that the nomenclature provided by CDK is contradictory to the nomenclature provided in literature.

In line 52 of the class ‘AutocorrelationDescriptorMass' you name the descriptors ATSm1, ATSm2, ATSm3, ATSm4, ATSm5, but in fact, the number does not correspond to the real number of 'edges' between the atoms. The usual naming would be ATSm0, ATSm1, ATSm2, ATSm3, ATSm4.

Best regards,
Stefan Brandmaier


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