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When searching for a compound, for example in this case Erythrose, using the SMILES formula obtained from OpenPHACTS (http://ops.rsc.org/OPS1782071), it brings up the error message "Internal server er…
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Driver now works with molfile plugin from VMD. However, it requires VMD plugins to be compiled by the user and cannot just use out-of-the-box VMD binaries.
I do not really care about this since I was…
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Atomic coordinates are incorrectly copied to the renumbered molecule.
Seems there's a bug in line 80:
nConf->setAtomPos(i,(*oConf)->getAtomPos(revOrder[i]));
should be:
nConf->setAtomPos(i,(*oConf)->…
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```
devtools:::install_github("meowcat/RMassBank",build_vignettes=T)
```
```
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mbWorkflow: Step 1. Gather info from CTS
mbWorkflow: Step 2. Export infolist (…
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I have just found that by linking statically gmx5 with plumed2.1 the code crashes immediately (while in runtime linking works fine) by doing some debugging I have found that it works if one compiles p…
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Latest versions from Steffen and Michele don't match. Only example found so far: missing electronic noise removal in latest 1.5.2.2 from Steffen (Friday April 25), which is present in last 1.5.2.1 fro…
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@christianbrinch
in the cheat sheet we can read that moldatfile is optionnal considering a dust file have been provided.
However not providing a moldatefile fail because par->nSpecies = 0 break the …
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In the copy/paste written for [firefox functions](../blob/master/firefox_src/lib/main.js#L317), there is some bug that makes small molecules ( -1)
a = molFile.charCodeAt(j);
if (a == 10)…
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Line representations
e.g. Molecular Formula (mf),InChI, inchikey, Wiswesser Line Notation (WLN), ROSDAL and SLN (Tripos Inc). smarts is a subcalss of smiles
2D representations (topological)
2D bond…
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@tonigi I want to check some thing on the tracking of dependencies from include files, which now is only done in .cpp files. It should be done also in .c files.