chemkit
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kylelutz
A C++ library for molecular modelling, cheminformatics and molecular visualization.
The if line 379 should check if there is a Path+1 with a size > 1. The odd and even ring was also inverted (based on the Supplementary Material algorithm...
Hi, In file internalcoordinates.cpp, It seems that the 2nd function should be multiplied by DegreesToRadians rather than RadiansToDegress. Also, the bond length r should not be multiplied by RadiansToDegrees, the...
Hi. I'm trying to debianize this package, and have encountered a segmentatoin fault. When I build and test on an amd64 system, everything goes well. However, when it comes on...
Hello ! I've been trying to compile the protein surface example following your step by step instructions. To get rid of the first compilation errors I had to add some...
I had a linker error with nmake and it took hours to figure out how to fix this. It tried to build dynamic libraries by linking against static boost libs....
Relevant code and file at https://gist.github.com/2926056 > Program received signal EXC_BAD_ACCESS, Could not access memory. > Reason: KERN_INVALID_ADDRESS at address: 0x0000000000000000 > 0x00007fff9270c874 in strcmp ()
> >>> import chemkit > >>> st = """ 2 1 0 0 0 0 999 V2000 > ... -0.4125 0.0000 0.0000 C 0 0 0 0 0 0 0...
Currently the inchi plugin in chemkit uses version 1.02 of the IUPAC InChI library. The latest stable version is 1.04 and is available at http://www.iupac.org/inchi/download/.
Add support for reading dcd trajectory files. The dcd format is fairly common and is used by CHARMM.
Add a method to convert from cartesian coordinates (the Coordinates class) to internal coordinates (the InternalCoordinates class).