@datagrok/molecular-liability-browser v1.3.8

Molecular Liability Browser

MolecularLiabilityBrowser is a package for the Datagrok platform. MLB application allows to select variable regions linked with antigen and perform Composition Analysis (WebLogo) for complementarity-determining regions (CDR) defined as 'chothia', 'aroop', 'north', 'martin', 'kabat' on antibody's residue position numbering schemes 'imgt', 'aho', 'chothia', 'kabat' (requires preliminary calculated data to be loaded into database) separately for 'Light' and 'Heavy' chains. Allows filtering variable regions for predicted and observed post-translational modifications (PTM) of residues. Exploring the ngl/3D view for PDB structures allows highlighting CDR or Paratope regions/areas or particular residues annotated for PTM.

About connections and .gitignore file

We can NOT put /connections/ files to .gitignore, particularly if the connection is referenced in any of `queries/.sqlfiles, you will get an errorVariable "<con_name>" not found.trying to deploy your package. But there may be a way to prevent security sensitive strings inconnections/*.json. Leave only meta attibutes inconnections/<con_name>.json` file:

{
    "name": "MLB",
    "#type": "DataConnection",
    "dataSource": "PostgresDart",
    "description": "Molecular Liability Browser data",
    "tags": ["demo"]
}

and remove parameters and credentials. Deploy your package and connection will be created in Datagrok, but without values of Server, Db, Login and Password properties. You will be able to specify values for them. After that your application running can use this connection and perform queries through it, sadly only until first redeployment when all props will be cleared. So commit connections/<con_name>.json to repository without values and set values in your local files only and prevent commit carefully.