kylelutz chemkit issues

kylelutz / chemkit

A C++ library for molecular modelling, cheminformatics and molecular visualization.

http://www.chemkit.org

BSD 3-Clause "New" or "Revised" License

53 stars 26 forks source link

issues

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Please keep compatibility with Qt4

#42 barracuda156 closed 1 year ago
2
Check if there exists a Path+1 and invert odd/even ring

#41 nezix opened 2 years ago
0
possible code errors

#40 qkligit opened 2 years ago
0
Added support for Gaussian log and formatted checkpoint formats

#39 janvc closed 5 years ago
0
Segmentation fault for PDB parsing of files with inconsistenst HELIX and ATOM specifications

#38 timostrunk closed 5 years ago
0
Segmentation fault in the delaunay triangulation

#37 ktns opened 8 years ago
0
Fix an out of range loop

#36 ktns closed 8 years ago
1
Workaround for moc and boost issue

#35 ktns closed 8 years ago
1
Fix boost dependencies

#34 ktns closed 8 years ago
1
Fixed cmake problems and a fault mentiond in the issues

#33 quizzmaster closed 9 years ago
1
Error in weightedCenter function

#32 janvc closed 9 years ago
1
Compiling examples

#31 mcpzi opened 10 years ago
1
CMAKE on Windows Linker Errors

#30 petersrich opened 11 years ago
0
sdf reader / cjson writer doesn't sanitize "name" field

#29 itdaniher closed 12 years ago
2
Chemical JSON example from wiki causes segfault from Python

#28 itdaniher opened 12 years ago
0
malformed SDF string causes segfault

#27 itdaniher opened 12 years ago
2
chemkit.MoleculeFile should accept Python file objects

#26 itdaniher closed 12 years ago
4
Combile Error, the file moleculefileformat.h in src/io/CMakeLists.txt is named error

#25 CowSmiles closed 12 years ago
1
Adds improvement for save and save as of files with mol extension

#24 tufangorel closed 13 years ago
1
Rewrite txyz file format using STL iostreams

#23 kylelutz closed 12 years ago
1
Rewrite mol2 file format using STL iostreams

#22 kylelutz closed 12 years ago
1
Rewrite mopin file format using STL iostreams

#21 kylelutz closed 12 years ago
1
Rewrite mopcrt file format using STL iostreams

#20 kylelutz closed 12 years ago
1
Rewrite mdl file formats using STL iostreams

#19 kylelutz closed 12 years ago
1
Rewrite fhz file format using STL iostreams

#18 kylelutz closed 12 years ago
1
Rewrite cube file format using STL iostreams

#17 kylelutz closed 13 years ago
0
Adds code to remove memory leak from MoietyTest::molecule() method.

#16 tufangorel closed 13 years ago
0
Adds bug-fix related code for Issue #11

#15 tufangorel closed 13 years ago
0
Adds four new test methods for the InternalCoordinates class.

#14 tufangorel closed 13 years ago
0
Adds four new test methods for the InternalCoordinates class.

#13 tufangorel closed 13 years ago
0
Adds four more tests methods to InternalCoordinates class

#12 tufangorel closed 13 years ago
0
Segfault in the Moiety::molecule() method

#11 kylelutz closed 13 years ago
1
Adds three more tests methods to Moiety class

#10 tufangorel closed 13 years ago
0
Plugins directory.

#9 rodrigobogossian closed 13 years ago
2
Support the mdcrd trajectory file format

#8 kylelutz closed 12 years ago
1
Support the dcd trajectory file format

#7 kylelutz opened 13 years ago
0
Port chemkit-convert and chemkit-grep to boost::program_options

#6 kylelutz closed 12 years ago
1
Conversion from cartesian coordinates to internal coordinates

#5 kylelutz opened 13 years ago
0
Write support for the pdb file format

#4 kylelutz opened 13 years ago
0
Upgrade InChI library to the latest version (v1.04)

#3 kylelutz opened 13 years ago
0
Fix invalid memory read in ring perception

#2 kylelutz closed 12 years ago
1
Remove Qt dependency from libchemkit

#1 kylelutz closed 12 years ago
2