Hey Guys,
i will need to have a format suitable for RMG (reaction mechanism
generator).
The format that RMG needs looks like that:
C2H6 (mol/cm3) 1.0
1 C 0 {2,S}
2 C 0 {1,S}
I have no idea how this one is called.
Hope you can help me.
Best
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great, thank you again^^
But there is still one problem left.
import pybel
for mol in pybel.readfile(mol2, -output1.mol2): # I will have plenty of
outputX.mol2 files
filename = mol.OBMol.GetTitle()
filename = filename + .mol2
output = open(filename,w) # erase existing
that sounds good but i get an error:
'str' object cannot be interpreted as an index
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well got that allrdy, and deleted my post, but you somehow still saw it.
They got a javascript called mol2adjstlst
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Hey guys.
I have an issue i can't figure out yet. So heres my problem:
I get one big file with multiple Molecules within. The file will look
something like this:
File
Heptane
Heptanol
Great thank you.
the -m option works good, but is there anypossibility to make the filename
the molecule name?
Or is the way with the serial numbers the only way possible?
The files i get will only be written in a format supported by obabel. i just
have written it in my own words.
best,
Cy
