Generation of multiple descriptors: Pl suggest:

Hi ,

I am trying to calculate multiple descriptors using "generatemd" for a set of compounds at the same time. I found that API is used to do this. I  have no idea about API usage. Is there any alternative? Any solution would be highly appreciated as I am really having a hardtime understanding API.

 

Many thanks

Sangeetha

Hi Sangeetha,

At present generatemd does not support the generation of multiple descriptors, this feature will however be released very soon, we've received several requests from our users. (I believe that by the end of Q1 2010 we will be able to deliver it.)

Regarding the API usage: do you have java programming experience?

Regards,

Miklos 

Hi Miklos ,

 

Thankyou very  much for your kind reply. I have no experience with Java.  Is it a must for using this tool. Please suggest me an alternative.

Many thanks

Sangeetha.

Hi Sangeetha,

What about generating individual descriptors one-by-one and then merging the output files?

Which operating system do you use? Have you got experience with shell scripts perhaps?

Regards,

Miklos

Hi Miklos,

Thanks a lot for your kind help. I am using linux and I am familiar with shell scripting. I will try this out first.

Many thanks

Sangeetha.