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Oliver Scott
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Updated README.md
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README.md

Lines changed: 76 additions & 76 deletions
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@@ -244,25 +244,25 @@ tree = sg.ScaffoldTree.from_smiles('my_smiles_file.smi')
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It is simple to construct a graph from multiple input source in parallel,
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using the concurrent.futures module and the sg.utils.aggregate function.
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```python
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from concurrent.futures import ProcessPoolExecutor
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from functools import partial
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import scaffoldgraph as sg
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import os
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directory = './data'
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sdf_files = [f for f in os.listdir(directory) if f.endswith('.sdf')]
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func = partial(sg.ScaffoldNetwork.from_sdf, ring_cutoff=10)
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graphs = []
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with ProcessPoolExecutor(max_workers=4) as executor:
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futures = executor.map(func, sdf_files)
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for future in futures:
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graphs.append(future)
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network = sg.utils.aggregate(graphs)
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```
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```python
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from concurrent.futures import ProcessPoolExecutor
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from functools import partial
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import scaffoldgraph as sg
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import os
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directory = './data'
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sdf_files = [f for f in os.listdir(directory) if f.endswith('.sdf')]
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func = partial(sg.ScaffoldNetwork.from_sdf, ring_cutoff=10)
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graphs = []
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with ProcessPoolExecutor(max_workers=4) as executor:
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futures = executor.map(func, sdf_files)
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for future in futures:
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graphs.append(future)
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network = sg.utils.aggregate(graphs)
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```
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- **Creating custom scaffold prioritisation rules**
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@@ -274,71 +274,71 @@ tree = sg.ScaffoldTree.from_smiles('my_smiles_file.smi')
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When subclassing a name property must be defined and either a condition, get_property or filter function.
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Examples are shown below:
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```python
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import scaffoldgraph as sg
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from scaffoldgraph.prioritization import *
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```python
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import scaffoldgraph as sg
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from scaffoldgraph.prioritization import *
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"""
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Scaffold filter rule (must implement name and condition)
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The filter will retain all scaffolds which return a True condition
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"""
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"""
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Scaffold filter rule (must implement name and condition)
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The filter will retain all scaffolds which return a True condition
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"""
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class CustomRule01(ScaffoldFilterRule):
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"""Do not remove rings with >= 12 atoms if there are smaller rings to remove"""
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class CustomRule01(ScaffoldFilterRule):
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"""Do not remove rings with >= 12 atoms if there are smaller rings to remove"""
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def condition(self, child, parent):
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removed_ring = child.rings[parent.removed_ring_idx]
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return removed_ring.size < 12
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def condition(self, child, parent):
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removed_ring = child.rings[parent.removed_ring_idx]
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return removed_ring.size < 12
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@property
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def name(self):
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return 'custom rule 01'
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@property
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def name(self):
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return 'custom rule 01'
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"""
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Scaffold min/max filter rule (must implement name and get_property)
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The filter will retain all scaffolds with the min/max property value
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"""
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class CustomRule02(ScaffoldMinFilterRule):
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"""Smaller rings are removed first"""
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def get_property(self, child, parent):
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return child.rings[parent.removed_ring_idx].size
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"""
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Scaffold min/max filter rule (must implement name and get_property)
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The filter will retain all scaffolds with the min/max property value
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"""
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class CustomRule02(ScaffoldMinFilterRule):
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"""Smaller rings are removed first"""
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def get_property(self, child, parent):
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return child.rings[parent.removed_ring_idx].size
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@property
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def name(self):
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return 'custom rule 02'
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@property
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def name(self):
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return 'custom rule 02'
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"""
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Scaffold base filter rule (must implement name and filter)
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The filter method must return a list of filtered parent scaffolds
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This rule is used when a more complex rule is required, this example
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defines a tiebreaker rule. Only one scaffold must be left at the end
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of all filter rules in a rule set
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"""
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class CustomRule03(BaseScaffoldFilterRule):
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"""Tie-breaker rule (alphabetical)"""
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def filter(self, child, parents):
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return [sorted(parents, key=lambda p: p.smiles)[0]]
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@property
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def name(self):
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return 'cutstom rule 03'
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```
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Custom rules can subsequently be added to a rule set and supplied to the scaffold tree constructor:
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```python
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ruleset = ScaffoldRuleSet(name='custom rules')
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ruleset.add_rule(CustomRule01())
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ruleset.add_rule(CustomRule02())
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ruleset.add_rule(CustomRule03())
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graph = sg.ScaffoldTree.from_sdf('my_sdf_file.sdf', prioritization_rules=ruleset)
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```
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"""
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Scaffold base filter rule (must implement name and filter)
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The filter method must return a list of filtered parent scaffolds
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This rule is used when a more complex rule is required, this example
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defines a tiebreaker rule. Only one scaffold must be left at the end
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of all filter rules in a rule set
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"""
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class CustomRule03(BaseScaffoldFilterRule):
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"""Tie-breaker rule (alphabetical)"""
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def filter(self, child, parents):
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return [sorted(parents, key=lambda p: p.smiles)[0]]
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@property
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def name(self):
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return 'cutstom rule 03'
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```
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Custom rules can subsequently be added to a rule set and supplied to the scaffold tree constructor:
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```python
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ruleset = ScaffoldRuleSet(name='custom rules')
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ruleset.add_rule(CustomRule01())
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ruleset.add_rule(CustomRule02())
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ruleset.add_rule(CustomRule03())
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graph = sg.ScaffoldTree.from_sdf('my_sdf_file.sdf', prioritization_rules=ruleset)
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```
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