0
votes
1answer
28 views
What are semi colons in InChI strings ?
Hello All,
I came across this InChI here below with semi colons in it.
InChI=1/2C7H9N5O4.2ClH.2Cu.2H2O/c2*1-12-6(15)4(11-16)5(8)10-7(12)9-2-3(13)14;;;;;;/h2*2,8H2,1H3,(H,9,10)(H, …
1
vote
1answer
41 views
Convert SDF format to XML format
I am having 3D structure in SDF format and I want to convert that into XML format.
Can someone please let me know how I do this.
Also if I have an InChI whose structure is not in …
0
votes
4answers
75 views
Cross-Platform OpenBabel Java interface?
I have seen that OpenBabel has a Java interface nowadays, but I am wondering if someone has made a single openbabel.jar that provides this API and has prebuild binary libraries for …
0
votes
2answers
53 views
Why do I get a NullPointerException while trying to generate InChI with CDK?
I am getting this NullpointerException deep in the internals when trying to generate InChI using the InChIGeneratorFactory in CDK. Can someone give me a hint to what could be going …
