Module canvas

This module contains stages for running Canvas calculations.

Classes

[hide private]

Canvas2DSimilarityStage
This stage calculates a similarity score for each input ligand.

Variables

[hide private]

FINGERPRINT_TYPES = ['Linear', 'Radial', 'MolPrint2D', 'Atom P...

ATOM_TYPING_SCHEMES = [' 1. All atoms equivalent; all bonds eq...

SIMILARITY_METRICS = ['Tanimoto', 'Modified Tanimoto', 'Hammin...

CANVAS_2D_SCORE_PROP = 'r_canvas_FP_Similarity'

__package__ = 'schrodinger.pipeline.stages'

Variables Details

[hide private]

FINGERPRINT_TYPES

Value:

['Linear',
 'Radial',
 'MolPrint2D',
 'Atom Pairs',
 'Atom Triplets',
 'Topological Torsions',
 'Dendritic']

ATOM_TYPING_SCHEMES

Value:

[' 1. All atoms equivalent; all bonds equivalent.',
 ' 2. Atoms distinguished by HB acceptor/donor; all bonds equivalent.'
,
 ' 3. Atoms distinguished by hybridization state; all bonds equivalent
',
 ' 4. Atoms distinguished by functional type: {H}, {C}, {F,Cl}, {Br,I}
, {N,0}, {S}, {other}; bonds by hybridization.',
 ' 5. Mol2 atom types; all bonds equivalent.',
...

SIMILARITY_METRICS

Value:

['Tanimoto',
 'Modified Tanimoto',
 'Hamming',
 'Soergel',
 'McConnaughey',
 'Dice',
 'Cosine',
 'Simpson',
...