... | @@ -24,6 +24,8 @@ pip install --index http://devpi.sbnb.org:3141/root/prod/ chemicalchecker |
... | @@ -24,6 +24,8 @@ pip install --index http://devpi.sbnb.org:3141/root/prod/ chemicalchecker |
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## Usage
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## Usage
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### Focusing on one molecule
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Let's get started by simply fetching 2D chemical information for a molecule of interest.
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Let's get started by simply fetching 2D chemical information for a molecule of interest.
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```python
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```python
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... | @@ -37,6 +39,16 @@ cc.fetch(inchikey = ik, dataset = "A1.001", type = "sign1") |
... | @@ -37,6 +39,16 @@ cc.fetch(inchikey = ik, dataset = "A1.001", type = "sign1") |
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To directly extract the exemplary signature, we may simply do:
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To directly extract the exemplary signature, we may simply do:
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```python
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```python
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cc.fetch(inchikey = "ik", dataset = "A1", type = "sign1")
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cc.fetch(inchikey = ik, dataset = "A1", type = "sign1")
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```
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### Focusing on one dataset
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Now let's focus on a certain dataset of interest. Say, for instance, that we want signatures of type 2.
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```python
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ds = "B1.001"
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cc.fetch(dataset = ds, type = "sign2")
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```
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```
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