User ddf03b522f
13-07-2006 09:04:11
Can jchem manager automaticaly generate inchi strings from an sdf file during a database import via the jchem manager as it does with smile strings?
Also does the jchem api support the conversion of a mol file into an inchi string which can be implemented on the web. E.g. I have a html form to accept a mol file. when the user submits the form the mol file needs to be converted into an inchi string which can be displayed on the corresponding page. Does the jchem or marvin api provide a script to implement the above task?
User ddf03b522f
13-07-2006 13:44:45
Hi
Any idea when the new jchem 3.2 with chemical terms expressions to database columns will be released?
I am currently using ASP - can Active Server Pages be used to generate inchi strings in web applications using your JAVA API?
Do you have some sample to code to achieve the above task of converting a mol file provided via a web form into an inchi string using ASP code?
Your help would be greatly appreciated
User ddf03b522f
15-07-2006 10:46:22
hi
I have tried using the following code to generate inchi strings:
Code: |
evaluate -e "molString('inchi')" -S -t INCHI -o output.sdf input.sdf |
However i keep getting the following error message:
Code: |
chemaxon.nfunk.jep.parseException:SyntaxError(Implicit multiplication not enabled) at chemaxon.nfunk.jep.Parser.MultiplicativeExpression(Parse.java:557) |
Any idea why this is? Is the molString() function only available in the test release because I am using the current version of jchem to run the above code?I am not sure I quite understood you but do I need to use the test release to run the above function?
Also can the same function be used to generate smiles in the same format/notation that marvinSketch generates them instead of the ChemAxon Extended SMILES notation which are generated using jchem manager during a sdf file import into a database?
On the other hand can marvinSketch generate smilestrings in the chemaxon extended smiles notation aswell as the present notation?
Also is there any intention to develop marvinsketch so that it can generate inchi strings using an unsigned applet?