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Natural product likeness calculator download for Linux

Free download Natural product likeness calculator Linux app to run online in Ubuntu online, Fedora online or Debian online

This is the Linux app named Natural product likeness calculator whose latest release can be downloaded as Natural_Product_Likeness_calculator_2.1.zip. It can be run online in the free hosting provider OnWorks for workstations.

Download and run online this app named Natural product likeness calculator with OnWorks for free.

Follow these instructions in order to run this app:

- 1. Downloaded this application in your PC.

- 2. Enter in our file manager https://www.onworks.net/myfiles.php?username=XXXXX with the username that you want.

- 3. Upload this application in such filemanager.

- 4. Start the OnWorks Linux online or Windows online emulator or MACOS online emulator from this website.

- 5. From the OnWorks Linux OS you have just started, goto our file manager https://www.onworks.net/myfiles.php?username=XXXXX with the username that you want.

- 6. Download the application, install it and run it.

Natural product likeness calculator


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DESCRIPTION

Calculates Natural Product(NP)-likeness of a molecule, i.e. the similarity of the molecule to the structure space covered by known natural products. NP-likeness is a useful criterion to screen compound libraries and to design new lead compounds.

Maven dependancy:

<dependency>
<groupId>uk.ac.ebi.cheminformatics</groupId>
<artifactId>NP-Likeness</artifactId>
<version>2.1</version>
</dependency>

Required repository:

<repositories>
<repository>
<id>ebi-repo</id>
<name>EBI maven repository</name>
<url>http://www.ebi.ac.uk/~maven/m2repo</url>
<snapshots>
<enabled>false</enabled>
</snapshots>
</repository>
</repositories>

Latest version of the project is available here in our GIT repo https://github.com/CS76/NP-Likeness



Features

  • Check for redundant structures in the dataset
  • Standardisation of molecules (Removing counter ions and metals)
  • Remove linear and ring sugars
  • Generate atom signatures
  • Calculate natural product likeness of a given molecule based on available open data of natural products
  • SDF and SMILES for I/O
  • Use your own in-house training set to calculate scores


Programming Language

Java



This is an application that can also be fetched from https://sourceforge.net/projects/np-likeness/. It has been hosted in OnWorks in order to be run online in an easiest way from one of our free Operative Systems.


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