User 2225b9a678
03-05-2013 18:18:08
Is there a way using cxcalc or evaluate (or something else) to separately count the number of single, double, and triple bonds in a molecule?
i was trying to use evaluate's count(filter(...)) but could not figure out how to just filter by one kind of bond.
I am aware of the stereoDoubleBondCount, but that does not count all double bonds so not quite what i am looking for.
Any help would be much appreciated
ChemAxon e08c317633
06-05-2013 08:22:12
The matchCount() Chemical Terms function can be used to count single, double, and triple bonds.
Example:
$ evaluate -e "matchCount('*-*')" "CC\C=C\C=C\C#CCC"
6
$ evaluate -e "matchCount('*=*')" "CC\C=C\C=C\C#CCC"
2
$ evaluate -e "matchCount('*#*')" "CC\C=C\C=C\C#CCC"
1
User 2225b9a678
06-05-2013 19:01:37
Thanks for the reply, however this does not seem to take into account aromatic rings
ie:
evaluate -e "matchCount('*-*')" "CC1N(CC2N(CCC3=CC=CC=C23)C1=O)C(=O)CC#C"
14
evaluate -e "matchCount('*=*')" "CC1N(CC2N(CCC3=CC=CC=C23)C1=O)C(=O)CC#C"
2
evaluate -e "matchCount('*#*')" "CC1N(CC2N(CCC3=CC=CC=C23)C1=O)C(=O)CC#C"
1
is not taking into account the 3 single/3 double bonds from the aromatic ring
Any way to include those?
ChemAxon e08c317633
07-05-2013 06:56:47
kask382 wrote: |
... is not taking into account the 3 single/3 double bonds from the aromatic ring
Any way to include those?
|
The 3 single and 3 double bonds in the aromatic ring are considered as aromatic bonds. We think this is the correct approach.
Aromatic bonds can be counted as well:
$ evaluate -e "matchCount('[*,#1]:[*,#1]')" "CC1N(CC2N(CCC3=CC=CC=C23)C1=O)C(=O)CC#C"
6