Input .mol files from a directory

User 97b1ba068a

12-01-2015 15:13:12

Hi, I am trying to calculate protonation of a list of compounds from .mol files. 


I have the following command with works perfectly:


cxcalc -N ih majormicrospecies -H 7.3 compound.mol | cxcalc formalcharge formula


and the output is:


1, -2, compound formula (id, formal charge and formula respectively).


The problem is the input file for multiple .mol file. I have over 100 compounds in a directory. How can i read and calculate each file by providing the directory name as input? so i get a list of output file as follows:


 


1, -2, compound formula (id, formal charge and formula respectively)


2, 0, compound formula 


3, 1, compound formula


etc….


 


Many thanks in advance.


 

ChemAxon 5fc3e8d7d0

13-01-2015 14:12:42

Dear Filmon,


You can fuse all files into an sdf with molconvert:


molconvert sdf *.mol -o molecules.sdf
cxcalc -N ih majormicrospecies -H 7.3 molecules.sdf | cxcalc formalcharge formula

Or a one-step solution:


cxcalc -N ih majormicrospecies -H 7.3 *.mol | cxcalc formalcharge formula

Best regards,
Laszlo