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Hi,
I observed a strange bug in the way CDK (and many other toolkits like RDkit or OpenBabel) parse molecules containing the substructure R-N-C=O. In many cases, the substructure is changed to R-N=C-…
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This tag would allow you to select which image file you uploaded, but no image file type is defined in the standard file upload types dictionary. Therefore the tag has an empty enumeration list. I ima…
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Would be great to use [OSCAR4](https://bitbucket.org/wwmm/oscar4/wiki/Home) to extract chemical compounds and index those.
```java
String s = "....";
Oscar oscar = new Oscar();
List entities =…
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Hi,
I have a String with an InChi, e.g.
````
String inchi = "InChI=1S/C17H23NO2/c1-13-17(2,3)14-9-6-7-10-15(14)18(13)12-8-4-5-11-16(19)20/h6-7,9-10H,1,4-5,8,11-12H2,2-3H3,(H,19,20)";
````
and…
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Hello!
I have problem with transfer to inchi. The molecule normally reads from the file, but the transfer to the inchi return null.
CODE
> IAtomContainer molecule;
String filename = …
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I try to create a String with a molecular formula of a molecule from a InChI String. The InChI contains some deuterium atoms which are somehow ignored in the conversion process. As far as I can find o…
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my full code:
------------------------------------------------------------------------
import org.apache.commons.io.FileUtils;
import org.datavec.api.records.reader.RecordReader;
import org.datave…
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We will use Mychem to map between a drug and its side effects (the drugside-effect relationships come from the SIDER database but are provided by Mychem).
You can use Mychem to map between a drug (…
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- [x ] I believe this to be a bug with Open Babel
## Environment Information
Open Babel version: 2.4.1
Operating system and version: Fedora 27 Linux
## Expected Behavior
% obabel -iinchi …
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After I ran these
cd harvard_cep
make -j4
I received
g++ -Wall -O3 -std=c++11 -I./include -I/home/xuzhang/anaconda3/envs/rdkit/Code -Wno-unused-local-typedef -fPIC -MMD -c -o build/lib/mol_util…