On Jan 23, 2008, at 3:21 AM, Nina Jeliazkova wrote:
> Rajarshi,
>
> MCSS is known to be computationally expensive, for the large
> molecules very very long times have to be expected. (For my point
> of view this renders MCSS practically unusable ...)
I realize that, but I was puzzled since the MCSS for the following
two molecules is very fast
c1cc(c(cc1)N1CCN(CC1)C(=O)C1C(CN(C1)C(C)C)c1ccc(cc1)Cl)CN
c1(cc(c(cc1)N1CCN(CC1)C(=O)C1C(CN(C1)C(C)C)c1ccc(cc1)Cl)C(C(C)C)N)C
The original two molecules I showed are bigger than these two, but
not by a whole lot. In fact I did a little debugging and it seems
that in the RGraph code, these two molecules require ~ 500 recursive
calls but the original two molecules do not return uptil 10^6
recursive calls (after which I stop the code)
-------------------------------------------------------------------
Rajarshi Guha <[EMAIL PROTECTED]>
GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE
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