-
> Currently four database formats are offered for storing combustion experimental data. These are CloudFlame (Excel/CSV format), PrIMe (XML-based format), ReSpecTh (also XML-based format), and ChemKED…
-
Hi
I compiled CDK from release 2.0 tarball and got an error during **mvn test**:
```
[INFO] Reactor Summary:
[INFO]
[INFO] cdk ................................................ SUCCESS [ 0.02…
-
Hi,
I am using Open Babel 2.3.2 on Windows 7 x64, Windows XP x32, and Lubuntu 14 x64. In the three systems, there is something wrong with the interpretation of InChI's stereochemical layer. If I try …
-
From these two molecules:
c1ccc2cc(c(cc2c1)C(=O)N/N=C/3\c4ccccc4NC3=O)O ZINC00045914
c1ccc2cc(c(cc2c1)C(=O)N/N=C\3/c4ccccc4NC3=O)O ZINC00045915
InChIFormat produces the same output:
InChI=1S/C19H…
-
Via Nina:
```java
Using InChIGenerator with non-standard options generates standard InChI (starting with 1S/ ) with 1.5.14. The same code generated non-standard InChI in previous versions (1.5.13 …
-
Converting the following inchi string does not work: InChI=1/C12H7BrN2OS/c13-9-6-15-12(16)8-5-10(17-11(8)9)7-1-3-14-4-2-7/h1-6H,(H,15,16)/f/h15H
$ echo "InChI=1/C12H7BrN2OS/c13-9-6-15-12(16)8-5-10(…
-
I have noticed that for certain species, hydrogens appear to be incorrectly added to certain species containing oxygen or nitrogen during the InChI to SMILES conversion. It is possible that there is s…
-
Using babel 2.1.0. Defining sulphur radical SMILES in the way you can define carbon radicals doesn't work. We can define carbon radicals using explicit hydrogens and radical centres are correctly de…
-
Seeing as I wasn't clear and the last bug I reported was closed....
You cannot install any of the newer DEBs on _Ubuntu16.04_ because cura depends on an older version than the default one shipped in …
-
blastnfilter failed with a non zero exit code. In blastnfilter.py.stderr file some exceptions were thrown. Below is edited output from blastnfilter.py.stderr file:
Running command: /usr/bin/blastnfi…