Section: New Software and Platforms

SAMSON-RDKit

Keywords: 2D - 3D - Chemistry - Algorithm - 3D modeling - Structural Biology - Bioinformatics

Functional Description: Based on the RDKit open-source libraries, convert and manage SMILES codes in the SAMSON platform. The RDKit-SMILES Manager element allows you to easily import files (.smi or .txt) containing several SMILES codes or add each code separately. 2D conformation of each code will then be generated and you can save them into svg or png files. Using a checkbox you will be able to select the codes that you want to convert into 3D structures and add them directly into the SAMSON data graph node as structural model. For more information about using this SAMSON Element, please visit https://documentation.samson-connect.net/using-the-rdkit-smiles-manager/.

• Author: Yassine Naimi

• Partner: Inria

• Contact: Stéphane Redon

• URL: https://samson-connect.net/app/main?key=element&uuid=ce09650a-c071-4e84-1f6a-b8706937d5c1