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Currently the function is working correctly, but in the case that the fromAtoms and toAtoms are the same, it is giving the toAtoms in decreasing order while in any other case it is the other way.
E…
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The v2000 atom lines are incomplete according to the CT Files spec as of 2007. They are missing 7 trailing fields which causes trouble with some programs, e.g. Dingo from Indigo.
Lines 606-611 in m…
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babel.exe and OBGuis.exe emit truncated InChI's.
This can be tracked down to function level, i.e:
conv.SetInAndOutFormats ("MDL", "INCHI");
conv.AddOption ("w", OBConversion::OUTOPTIONS);
…
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Xournal++ https://github.com/xournalpp/xournalpp
[Desktop Entry]
Encoding=UTF-8
Type=Application
Name=Xournal++
Comment=Take handwritten notes
Name[fr]=Xournal++
Comment[fr]=Prise de notes…
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I created a cyclic molecule and exported the xHELM file as below. It doesn't seem to have any molfile information in. (or SMILES)
CHEM1{[sPi]}|CHEM2{[sPi]}|RNA1{r(A)p.r(C)p.r(T)p.r(G)p}$CHEM1,CHE…
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```
Hello,
As discussed in the mailling list
(https://groups.google.com/forum/#!msg/mdnalysis-discussion/C5TbkZLB2Eo/vyzcafrF
1AkJ), alpha and gamma angles are swapped between VMD and MDAnalysis whe…
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The function in batch loads that tests for the presence of duplicate PTs appears to be flagging matches too liberally. We need to tweak the matching and use the enclosed files (a batch load and the l…
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If I use AddHydrogens(false,false) on:
-ISIS- 01120616112D
9 9 0 0 0 0 0 0 0 0999 V2000
2.3152 -4.8791 0.0000 C 0 0 0 0 0 0 0
0 0 0 0 0
2.3141 -5.706…
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Try to convert 1AON.pdb (found on the www.pdb.org website) to e.g. mol format and then convert back the generated mol file to pdb the generated pdb is only a few bytes long.
There seems to be a pro…
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Example: the attached SDF file (2244_aspirin.sdf) is missing a carbonyl after load, though the file appears to be correct.
[2244_aspirin_sdf.txt](https://github.com/bryanherger/xdrawchem/files/691269…