User ddf03b522f
23-09-2006 10:26:26
hello
can jchem be used to generate iupac names from an sd file of structures?
I have an sd file of structures how would i use jchem to generate and append iupac chemical names to each structure as well as logp information as an additional field for each structure?
ChemAxon d76e6e95eb
24-09-2006 19:56:26
According to our plans IUPAC name export will appear in the jchem toolkit in the end of this year. Would you like to generate the logP values using a command line tool? Look at the following cxcalc example:
| Code: |
| cxcalc -S -t myLOGP mols.sdf logp -t logP -p 3 |
It calculates the logP values for all compounds in the mols.sdf file and stores the calculated results with 3 digits precision in a new myLOGP field.
Additionally, a graphical database interface called Instant JChem will be released soon. With the help of the integrated calculator plugins, you will be able to calculate the properties of the structures in your database table. Exporting the molecules with the calclated data to SDfile will certainly be possible.
User ddf03b522f
27-09-2006 09:12:12
Does the jchem tookit provide support to generate CAS registry numbers for structures or is that something which is yet to be implemented? if so any idea when this functionality will be implemented?
User ddf03b522f
17-11-2006 13:57:33
does the latest jchem toolkit provide IUPAC name export as indicated in your previous post or is this yet to be implemented in a future release?
ChemAxon e7b9408ca1
17-11-2006 14:11:19
We have a working implementation of the IUPAC name exporter. We expect to release it in the next two months.