chemaxoncalcaccsites
Differences
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chemaxoncalcaccsites [2012/10/11 23:13] – created rkiss | chemaxoncalcaccsites [2012/10/14 12:04] – rkiss | ||
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==== Options ==== | ==== Options ==== | ||
+ | == pH == | ||
- | pH | ||
Calculates the number of hydrogen bond acceptor sites of the major microspecies at the given pH (blank: input protonation state) | Calculates the number of hydrogen bond acceptor sites of the major microspecies at the given pH (blank: input protonation state) | ||
- | Exclude sulphur atom from acceptors | + | == Exclude sulphur atom from acceptors |
Calculates the number of hydrogen bond acceptor sites by excluding sulphur atoms | Calculates the number of hydrogen bond acceptor sites by excluding sulphur atoms | ||
- | Exclude halogens from acceptors | + | == Exclude halogens from acceptors |
Calculates the number of hydrogen bond acceptor sites by excluding halogens | Calculates the number of hydrogen bond acceptor sites by excluding halogens |
chemaxoncalcaccsites.txt · Last modified: 2012/10/15 09:17 by rkiss