walk count

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philopon edited this page Jan 11, 2016 · 4 revisions

Molecular Walk Count(common)

$MWC_0 = N_{atoms}$
$MWC_1 = \frac{\sum_i \sum_j A_{ij}}{2}$
$MWC_n = \log(\sum_i \sum_j A^n_{ij} + 1)$

$TMWC = \sum^{10}_{i = 0} MWC_i$

Self-returning Molecular Walk Count

dragon

$SRC_1 = N_{atoms}$
$SRC_n = {\rm tr}(A^n)$

padel

$SRC_n = \log({\rm tr}(A^n) + 1)$

$TSRC = \log(\sum^{10}_{n = 1} {\rm tr}(A^n) + 1)$

mordred

$SRC_0 = N_{atoms}$
$SRC_n = \log({\rm tr}(A^n) + 1)$

$TSRC = \sum^{10}_{i = 0} SRC_i$