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Get structures from Pubchem #17

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tjjarvinen wants to merge 3 commits into JuliaMolSim:main from tjjarvinen:pubchem

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tjjarvinen commented Jan 27, 2025

This PR adds a function to pull structures from PubChem.
It works for isolated molecules only.
PubChemCrawler.jl is used as a backend.

using AtomsBuilder

# using trivial name
load_from_pubchem( "water" )

# using CID
load_from_pubchem( 887 )

# using SMILES
load_from_pubchem( smiles="CC(=O)C" )

# using CAS number
load_from_pubchem( "64-17-5" )

tjjarvinen added 3 commits

January 23, 2025 02:17


          support loading structures from PubChem

40ad01e


          add docs and tests

731227c


          restrict to Julia v1.10 or newer

2edd568

Contributor Author

tjjarvinen commented Jan 27, 2025

PubChemCrawler.jl needs at least Julia v1.10, so I also changed the version limits and what versions are tested.

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