Re: [Open Babel] MOPAC

Thanks Geoff. > On 15 Nov 2016, at 20:18, Geoffrey Hutchison > wrote: > >> /usr/local/bin/obabel '/Users/Chris/Desktop/confs/temp1.sdf' -omop -xf >> '/Users/Chris/Desktop/confs/temp1.mop’ > > > The key problem is the use of the -xf flag. This is a way to

Re: [Open Babel] MOPAC

> /usr/local/bin/obabel '/Users/Chris/Desktop/confs/temp1.sdf' -omop -xf > '/Users/Chris/Desktop/confs/temp1.mop’ The key problem is the use of the -xf flag. This is a way to set keywords in the MOPAC file by reading another file. (Useful for batch processing): obabel *.sdf -omop -xf

Re: [Open Babel] MOPAC

Babel is deprecated in 2.4, maybe that's messing with your app? Pozdrawiam, | Best regards, Maciek Wójcikowski mac...@wojcikowski.pl 2016-11-15 12:45 GMT+01:00 Chris Swain : > Hi, > > Thanks, that works fine. > > Chris > > On 15 Nov 2016, at 11:06, Pascal Muller

Re: [Open Babel] MOPAC

Hi, Thanks, that works fine. Chris > On 15 Nov 2016, at 11:06, Pascal Muller wrote: > > Hi, > > > A user of iBabel reported that they could not convert sdf files to MOPAC > (.mop) . > > I checked using the command line > > /usr/local/bin/babel

Re: [Open Babel] MOPAC

Hi, A user of iBabel reported that they could not convert sdf files to MOPAC > (.mop) . > > I checked using the command line > > /usr/local/bin/babel '/Users/Chris/Desktop/confs/temp1.sdf' -omop > -xf '/Users/Chris/Desktop/confs/temp1.mop’ > > and > > /usr/local/bin/obabel

[Open Babel] MOPAC

A user of iBabel reported that they could not convert sdf files to MOPAC (.mop) . I checked using the command line /usr/local/bin/babel '/Users/Chris/Desktop/confs/temp1.sdf' -omop -xf '/Users/Chris/Desktop/confs/temp1.mop’ and /usr/local/bin/obabel