-
Source: https://www.biostars.org/p/100384/
Reproducible with rcdk 3.2.3.2 with:
```
#! /usr/bin/Rscript
require(rcdk)
drug.mols
egonw updated
10 years ago
-
``` python
[18]>>> print mb
Mrv0541 07211416442D
7 6 0 0 1 0 999 V2000
2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 0.7145 0.0…
-
Hi! I'm trying to install MSMbuilder2.7.0 on our dept. linux cluster, using the --prefix installation flag, and continue getting the following error when attempting to install:
> > error: Command "gc…
-
I had a look at autoconf some time ago. It is not really straightforward, but since the number of external optional libraries we are linking grows (matheval, almost, regexp, possibly molfile, what els…
-
@davidebr started working on this and pushed a branch with a tentative implementation (see 1e857ce31c).
-
```
[146/363] Building CXX object src/dependency/RMF/plugins/vmd/CMakeFiles/RMF-vmd.dir/rmfplugin.cpp.o
In file included from /Bis/home/yannick/imp/src/modules/rmf/dependency/RMF_source/plugins/vmd/rm…
-
I'm not sure if anyone has a strong opinion about this, but I think it would be preferable to license this under a more permissive license, just to avoid any issues about using it in non-GPL software.…
-
Chemspyder is an open and free chemistry online databank. This could be realised as a plugin I think. The only drawback is to use their web api you need a persoal security token.
They offer a lot of …
-
This was reported by Nanjie Deng at Rutgers.
I am trying to use msmbuilder to construct a a MSM from a long CHARMM DCD file. But I am running into problems in installing MSMBuilder.
The error occurs …
-
Found a molfile document from EBI that contains the name of the molecule in quotes. This causes the cjson writer to output a node like:
> "name": ""2-thiouridine"",
Needless to say, this breaks ever…