Sentence examples for molecular format from from inspiring English sources

The following steps change the molecular format from normalized SMILES to RDKit Canon Smiles.

Some molecular descriptors that are associated with molecular formats are categorized as molecular format descriptors.

This helps the researchers to apply ChemDes to perform molecular structure optimization, molecular format conversion, and similarity calculation.

Molecular formats supported in Scaffvis are derived from capabilities of the ChemAxon JChem toolkit, our cheminformatics framework.

ChemCONV realizes the conversion between various molecular formats conveniently.

However, in some molecular formats, antibodies are aggregation prone.

These different molecular formats each have their own therapeutic characteristics.

We do not discard supporting other molecular formats in future versions.

Mol2 format is desirable due to ease of conversion into other molecular formats accepted by drug discovery softwares.

At execution, the workflow retrieves a set of molecular compounds in SMILES format from the ChemSpider database [17], associated to a list of compound names (or identifiers) as input.

Phenotype information for both data sets is summarized in Additional file 9. Prior knowledge-based genesets consisting of Entrez Gene Identifiers (Entrez IDs) were downloaded in Gene Matrix Transposed (GMT) format from the Molecular Signatures Database (MSigDB) version 3.0 [ 48].