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Update the following URL to point to the GitHub repository of
the package you wish to submit to _Bioconductor_
- Repository: https://github.com/GaelleLefort/ASICS
Confirm the following by editi…
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**Description:**
I have compiled RDKit by following the way exactly same as previous versions,
but I stucked on 'create extension' after I compiled PostgreSQL Cartridge,
and installed into /usr/sha…
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Hello everyone,
first of all, thanks for developing CDK. It's nice to have a cheminformatics framework available for Java too!
I was calculating some atom descriptors in CDK (v2.0) and I noticed…
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Hi there, I'm a developer of Open Babel and the author of its Python interface, also called Pybel. This has been around for a while - e.g. a paper back in 2008, "Pybel: a Python wrapper for the OpenBa…
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The RDKit is an open-source cheminformatics toolkit that has had Python 3 support for several years and has recently committed to move over completely to Python 3 by 2020:
http://www.mail-archive.com…
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Personal communication from Nichola McCann
> I am relatively new to using the cdk, but I have a question about the descriptor generation. When I calculate the Longest Aliphatic Chain (nAtomLAC) for…
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Hello,
javac Test.java
gives me:
Test.java:5: error: package org.openscience.cdk.io.iterator does not exist
import org.openscience.cdk.io.iterator.IteratingSMILESReader;
I am looking …
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Inspired in part by @lilleswing 's issue #467 , it would be great to predict BBB penetration as well. There seems to be a dataset of 500+ molecules here:
http://cheminformatics.org/datasets/li/bbp2…
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In the description of the rdkit formula it says "RDKit can be built to work with either Python 2 or Python 3, but not both simultaneously". I use both Python 2 and 3 from time to time, and it would be…
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dear developers,
first, thank you for developing a very nice tool!
i learned about it this morning and i thought that py3dmol together with Jupyter notebook would be a perfect combination to pres…