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Items tagged with "sdf" (5)

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Files (3)
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Blob Bioclipse script to Split SDfile

Created: 2010-04-09 14:52:02

Credits: User De maas

License: Creative Commons Attribution-Share Alike 3.0 Unported License

BioClipse script to split a SD-file into multiple smaller SDfiles. Convenient for batch processing.

File type: JavaScript

Comments: 0 | Viewed: 25 times | Downloaded: 22 times

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Blob filter a sdfile by a list of ids

Created: 2010-10-05 11:17:35 | Last updated: 2010-10-05 11:18:37

Credits: User De maas

License: Creative Commons Attribution-Share Alike 3.0 Unported License

Used an array to hold the ids but I'm curious if there is a better way like a (sorted) list or an index file.

File type: JavaScript

Comments: 0 | Viewed: 25 times | Downloaded: 18 times

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Blob filter a sdfile by a list of ids, keep in memory

Created: 2010-10-05 14:40:24 | Last updated: 2010-10-05 14:40:26

Credits: User De maas

License: Creative Commons Attribution-Share Alike 3.0 Unported License

In order to speedup a second run keep the sd-file in memory. So use a list in stead of a iterator which reads from disk.

File type: JavaScript

Comments: 0 | Viewed: 22 times | Downloaded: 17 times

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Workflows (2)

Workflow Calculate molecular mass for entries in a ... (1)

 Simple script to demonstrate how to iterate over entries in a MDL SD file and calculate some molecular property.

Created: 2010-03-08

Credits: User

Uploader

Workflow Drug-Drug Networks using Matador-DrugBank ... (1)

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These days, Networks of all kinds are all the rage! So here's a trickle contributing to the flood.The workflow generates a network based on Similarity between known drugs based on commonality of their "direct" drug target interactions.The workflow does not provide a comparison between Chemical similarity based network and one based on shared drug targets. It only provides the latter.Other nodes and interfaces to Cytoscape and exported csv can be used to further the network analy...

Created: 2015-09-17 | Last updated: 2015-09-17

Credits: User Insilicoconsulting

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