205 results
- Go to itemGlide ligand docking jobs require a set of previously calculated receptor grids and one or more ligand structures. Preparation of…1
- Go to itemSplit structures by chain, molecule, or residue. Backend implementation $SCHRODINGER/run split_structure.py1
- Go to itemAdds hydrogen atoms to produce an all-atom structure. Backend implementation utilities/applyhtreat The command line tool applyhtr…0
- Go to itemThis script performs a pairwise superposition of multiple structures using the C-alpha atoms of selected residues. The reference …0
- Go to itemRead alignment files in FASTA and Maestro format. The input format is determined by the file extension. Note that alignments are …0
- Go to itemWrite alignments to a file in FASTA and Maestro format. The output format is determined by the file extension. Backend implementa…0
- Go to itemAssigns double and triple bonds to input structures based on molecular geometry (bond length, bond angles, and dihedral angles). …0
- Go to itemGenerate QSAR models for a chosen property of a set of compounds, and apply the QSAR model to other compounds. Descriptor data an…0
- Go to itemChoose structures to make predictions for and the model to apply. When the job finishes, the structures with the predicted values…0
- Go to itemSearch a protein sequence database using BLAST Note: To enable web-based searching, please ensure the option "Allow use of web se…0
- Go to itemBuild a Bayes model from binary or continuous training data that can then be applied to other data sets. Both training set and te…0
- Go to itemPredict the dependent variable Y for a set of structures using a previously built Bayes model and the required independent X vari…0
- Go to itemReplace functional groups on a set of ligands with the corresponding bioisosteres, generating all single replacements. Note: In c…0
- Go to itemCalculate a Boltzmann population for selected entries and add it as a property. This calculates the Boltzmann energy (property 'r…0
- Go to itemReads multiple text files, with each file having options for loading. To remove files from the list select the file and press the…0
- Go to itemGenerate molecular fingerprints Backend implementation utilities/canvasFPGen canvasFPGen is used to implement this node.0
- Go to itemReads Binary Canvas Fingerprints into one cell. Backend implementation fpinfo.py from bundled scripts directory (Not for general …0