MolVS (https://molvs.readthedocs.io/en/latest/) provides very useful functionality for molecular validation and standardization. MolVS is built using the RDKit framework, but in this project we will expand its capabilities and integrate it into the RDKit project. An eventual end goal, though not necessarily one for this project, will be to have a C++ implementation of the algorithm that is part of the core RDKit. Matt Swain (the original author of MolVS) will collaborate with us on this.

Organization

Student

Susan Leung

Mentors

  • Gregory Landrum
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2018