User 75309100fd
16-09-2012 13:05:30
Hello!
i am dealing with some compounds at pH8 while i already have the SMILES for each compound. Is there any way i could get the according formula at that pH with marvin commandline programs?? Or maybe i should just add or take away hydrogen atoms from the formula.
THX!
ChemAxon e08c317633
17-09-2012 15:03:09
You can use Chemical Terms Evaluator to do this.
Examples:
$ evaluate -e 'formula(majorms("2.0"))' "CCCCN"
C4H12N
$ evaluate -e 'formula(majorms("12.0"))' "CCCCN"
C4H11N
Examples show how to return formula at pH 2 and pH 12.
User 75309100fd
18-09-2012 10:19:32
Zsolt wrote: |
You can use Chemical Terms Evaluator to do this.
Examples:
$ evaluate -e 'formula(majorms("2.0"))' "CCCCN" C4H12N
$ evaluate -e 'formula(majorms("12.0"))' "CCCCN" C4H11N
Examples show how to return formula at pH 2 and pH 12.
|
it doesn't work. i type in the example and it only returns
formula(majorms(2.0))
is it a new function developed in the latest version of marvin? i downloaded the software some time ago.
ChemAxon e08c317633
18-09-2012 13:11:58
No it's not new. Did you use the quotation marks in the command? Please copy here the text from your console, include the command and the result as well.
User 75309100fd
18-09-2012 13:33:15
Zsolt wrote: |
No it's not new. Did you use the quotation marks in the command? Please copy here the text from your console, include the command and the result as well.
|
Yes i just copied the example and paste it in my commandline. here is the result:
C:\Documents and Settings\Administrator>evaluate -e 'formula(majorms("2.0"))' "CCCN"
formula(majorms(2.0))
Thanks!
ChemAxon e08c317633
20-09-2012 09:42:32
Please use this command, it will work on Windows OS:
evaluate -e "formula(majorms('2.0'))" "CCCN"
C3H10N
User 75309100fd
20-09-2012 10:11:20
yeah it works correctly this time. Thanks a lot !!