Chemistry Adapters

A place for quick conversions between languages using SMILES as the base key. A Quick Converter From Amino Acid Sequences to Smiles and Back again.

Installation

ChemistryAdapters is going to be distribute via PyPi and as the content store grows we can expand it to other pieces of software making it accessible to all regardless of what you use. Alternatively, you could have a glance at the source code and copy/paste it yourself.

pip install chemistry-adapters

Using Adapters

Currently only one adapter is implemented which is the Amino Acids to SMILES and back again.

test = 'RSTEFGHIKLADPQ'


adapter = AminoAcidAdapter()
smiles = adapter.convert_amino_acid_sequence_to_smiles(test)

>>> NC(CCCCNC(N)=N)C(NC(CO)C(NC(C(C)([H])O)C(NC(CCC(O)=O)C(NC(CC1=CC=CC=C1)C(NC([H])C(NC(CC1=CNC=N1)C(NC(C(CC)([H])C)C(NC(CCCCN)C(NC(CC(C)C)C(NC(C)C(NC(CC(O)=O)C(NC(C2CCCN2)C(NC(CCC(N)=O)C(NCC(O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O

sequence = adapter.convert_smiles_to_amino_acid_sequence(smiles)

>>> RSTEFGHIKLADPQ

Genesis

I demonstrated I have a need for this so I built a quick one.

• Lead Developer Suliman sharif

Citation

Sul: "ChemistryAdapters" 

External links