cdkr

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issue with aromatic rings in `write.molecules()`

2

From my email: ``` Hi, I'm running into grief with write.molecules() in rcdk. Any molecules that I am inputting with an aromatic ring containing double bonds, have those double bonds...

zachcp

get.mcs still uses deprecated smsd

1

Hi, Wondering about the above since SMSD has been [deprecated from the CDK](http://cdk.github.io/cdk/latest/docs/api/deprecated-list.html). Why do we still use it? In any case, get.mcs using SMSD still 'works' in that it...

adelenelai

increase dps in runit.mass.R

1

Adding this issue as a reminder for me to increase the dps for mass-based unit tests. Will look after this at next iteration. options('digits'=22)

schymane

Correct atom configuration prior fingerprint calculation

5

Hello, I was wondering about the correct usage of `do.typing()`, `do.aromaticity()` and `do.isotopes()` before calculating the fingerprints of a molecules parsed from its SMILES using `parse.smiles()`. Let me go through...

bachi55

get.mcs returns OutOfMemoryError

1

Hello, For a specific set of molecules I cannot seem to calculate the mcs: ```R mol1

rickhelmus