substructure matching method in JAVA API

1) Which substructure matching method in JAVA Class corresponds to JCSubstrutureMatchCount in EXCEL? findAllHits or getMatchCount()?

2) substructure search using getMatchCount() in JAVA and JCSubstrutureMatchCount() in EXCEL return different results. See example below.

I have a list of substructures, including CH(aromatic), =CH- (ring). The SMARTS for CH(aromatic) and =CH- (ring) are: [cH1;a] and [CR1H1D2], respectively

target Compound: Benzene

Results returned in EXCEL is 6 matches of CH(aromatic) which is correct. However, in my JAVA code, it returns 6 matches of =CH- (ring). aromatize(true) was used to the compound.

So, what's the problem here?

 

Thanks,

Zhe

Hi Zhe,

The JCSubstrutureMatchCount JC4XL function applies the getMatchCount() method.

Best regard,

Akos

apapp wrote:

Hi Zhe, The JCSubstrutureMatchCount JC4XL function applies the getMatchCount() method. Best regard, Akos

Hi Akos,

Thank you so much for help. One following up question is how JCSubstuctureMatchCount handles aromatization? Thanks.

Zhe

Hi Zhe,

By default, general aromatization is taken into account.

Best regards,

Krisztina