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An Interactive Map of Biochemical Similarity in Molecular Datasets. The document: http://chemtreemap.readthedocs.org/en/latest/ . The project website:

Home Page: http://ajing.github.io/ChemTreeMap/

License: Apache License 2.0

Python 29.43% JavaScript 33.90% HTML 17.05% CSS 19.62%

chemtreemap's Introduction

ChemTreeMap

ChemTree is an interactive, bioinformatics tool designed to explore chemical space and mine the relationships between chemical structure, molecular properties, and biological activity. ChemTree synergistically combines extended connectivity fingerprints and a neighbor-joining algorithm to produce a hierarchical tree with branch lengths proportional to molecular similarity. Compound properties are shown by leaf color, size, and outline to yield a user-defined visualization of the tree. Two representative analyses are included to demonstrate ChemTree's capabilities and utility: assessing dataset overlap and mining structure-activity relationships (SAR).

chemtreemap's People

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sunhwan twz915 veselovmark bricehoff ql229 mengwuxiao minghao2016 joey10086 pk-organics hjzhang1018 sasmendonca

chemtreemap's Issues

Error: No such container:path: aging/chemtreemap:/examples

I was following instructions at “acing.github.io/ChemTreeMap”, however I encountered several issues.

When I tried to import my own dataset file into the docker container using command “ docker cp foo.txt ajing/chemtreemap:/examples/foo.txt”, an error message said that “Error: No such container:path: aging/chemtreemap:/examples”. I wonder if there are any steps missing?
The instructions suggest to change examples.py accordingly, but I wonder if I could change this py file directly in your repository “aging/chemtreemap” or do I need to create a personal repository forked from “aging/chemtreemap”? If so, I need to create an independent docker hub repository as well. Also I need to make builds to GitHub repository but they need to provide the Dockerfile path. I searched for this Dockerfile but couldn't find it.

Please forgive me for these idiot questions but I am really a newbie for bioinformatics. I would be very appreciative if you could please help me with these problems. Thank you.

The tooltip doesn't work after grunt build

not sure how to fix this.

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