Not displaying charges - Githubissues

CDK-R / cdkr

Integrating R and the CDK

https://cdk-r.github.io/cdkr/

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Closed sneumann closed 7 years ago

sneumann commented 10 years ago

Hi, I am back to using rCDK for some stuff, and there are some display issues in the current release. Here are some test cases, most by Emma:

library(rcdk)
m <- parse.smiles("[CH2+]")[[1]]
get.total.charge(m)
view.molecule.2d(m)

As the screenshots show, there is no + charge:

screenshot from 2014-02-12 22 42 00

rcdklibs_1.5.4 , rcdk_3.2.4

rajarshi commented 10 years ago

This is a CDK bug, so will have to wait till it's fixed there

sneumann commented 7 years ago

Hi, while the above code does not work as-is (see #45 ), via view.image.2d() I was able to confirm that charges are shown now with rcdk-3.4.1:

m <- parse.smiles("[CH2+]")[[1]]
plot(c(0, 200), c(0, 200), type = "n", xlab = "", ylab = "")
rasterImage(view.image.2d(m), 0, 0, 200, 200)