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A Knowledge Graph of Common Chemical Names to their Molecular Definition
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SS-157: Common Repeating Units of Monomers for Polymers #263

Closed Sulstice closed 4 months ago

Sulstice commented 1 year ago

https://www.sigmaaldrich.com/US/en/technical-documents/technical-article/materials-science-and-engineering/polymer-synthesis/thermal-transitions-of-homopolymers

We need to record this list and add it to us.

vamenkudale commented 1 year ago

WB Coatings: N,N-Dimethylacrylamide, acrylamide, acrylic acid, methacrylic acid, styrene, acrylonitrile, methyl methacrylate, butyl acrylate, ethyl acrylate, 2-ethyl hexyl acrylate, hexamethylene diisocyanate, toluene diisocyanate, polyethylene glycol (low weight oligomer used for polymerization), biuret (2-Imidodicarbonic diamide), vinyl acetate, veova-10 (vinyl ester of versatic acid). Alkyd polymers (SB coatings): phathlic anhydride, isopthalic acid, terepthalic acid, diethylene glycol, adipic acid, Pentanedioyl dichloride, benzene-1,4-diol, ricinoleic acid, oleic acid, linoleic acid, stearic acid, palmitic acid Polyamides: hexanedioic acid, hexane-1,6-diamine, 1,4-phenylene-diamine, terephthaloyl chloride, glycerol, Thermoset plastics: Bisphenol A, Bisphenol F, chloromethyloxirane (epichlorhydrin), formaldehyde, epsilon-caprolactone, propylene oxide, ethylene oxide, urea, phenol, melamine Rubbers: chloroprene (IUPAC 2-chlorobuta-1,3-diene), isoprene, ethylidene norbornene (ENB), dicyclopentadiene (DCPD), and vinyl norbornene (VNB), vinylidene fluoride, ethylene, butadiene Natural fibers: Lignin-- p-coumaric acid, ferulic acid, syringyl alcohol, gallic acid; cellulose: beta glucose, starch: alpha glucose; hemicellulose: arabinose, mannose, galactose, glucose, and xylose. Fluoropolymers: Perfluorocycloalkene (PFCA), Vinyl fluoride (fluoroethylene) (VF1), Vinylidene fluoride (1,1-difluoroethylene), Tetrafluoroethylene (TFE), Chlorotrifluoroethylene (CTFE), Hexafluoropropylene (HFP) Silicones: tetraethyl siloxane (TEOS), octamethylcyclotetrasiloxane Others:

Types of polymers included here: Coatings, thermoplastics, thermosets, rubbers, fibers (synthetic), fibers (natural), biomacromolecules, adhesives, surfactants.

Sulstice commented 1 year ago

Let's convert it into a class object and let's start curating the list. I saw what ones you had parenthesis and selected ones that I felt were the more common names:



class CommonMonomers(object):

    @staticmethod
    def get_smiles():
         smiles = {
            'N,N-Dimethylacrylamide': '',
            'acrylamide': '',
            'acrylic acid,': '',
            'methacrylic acid': '',
            'styrene': '',
            'acrylonitrile': '',
            'methyl methacrylate': '',
            'butyl acrylate': '',
            'ethyl acrylate': '',
            '2-ethyl hexyl acrylate': '',
            'hexamethylene diisocyanate': '',
            'toluene diisocyanate': '',
            'polyethylene glycol': '',
            'biuret': '',
            'vinyl acetate': '',
            ' veova-10': '',
            'phathlic anhydride': '',
            'isopthalic acid': '',
            'terepthalic acid': '',
            'diethylene glycol': '',
            'adipic acid': '',
            'Pentanedioyl dichloride': '',
            'benzene-1,4-diol': '',
            'ricinoleic acid': '',
            'oleic acid': '',
            'linoleic acid': '',
            'stearic acid': '',
            'palmitic acid': '',
            'hexanedioic acid': '',
            'hexane-1,6-diamine': '',
            '1,4-phenylene-diamine': '',
            'terephthaloyl chloride': '',
            'glycerol': '',
            'Bisphenol A': '',
            'Bisphenol F': '',
            'chloromethyloxirane': '',
            'formaldehyde': '',
            'epsilon-caprolactone': '',
            'propylene oxide': '',
            'ethylene oxide': '',
            'urea': '',
            'phenol': '',
            'melamine': '',
            '2-chlorobuta-1,3-diene': '',
            'isoprene': '',
            'ethylidene norbornene': '',
            'dicyclopentadiene': '',
            'vinyl norbornene': '',
            'vinylidene fluoride': '',
            'ethylene': '',
            'butadiene': '',
            'p-coumaric acid,': '',
            'ferulic acid': '',
            'syringyl alcohol': '',
            'gallic acid': '',
            'cellulose': '',
            'beta glucose': '',
            'starch': '',
            'alpha glucose': '',
           'hemicellulose': '',
           'arabinose': '',
           'mannose: '',
           'glucose': '',
           'xylose': '',
           'Perfluorocycloalkene': '',
           'Vinyl fluoride': '',
           'Vinylidene': '',
           'Tetrafluoroethylene': '',
           'Chlorotrifluoroethylene': '',
           'Hexafluoropropylene': '',
           'octamethylcyclotetrasiloxane': '',
         }
         return smiles
Sulstice commented 1 year ago 

class WaterBasedCoatings(object):

  @staticmethod
  def get_smiles():

      smiles = {
        'n,n-dimethylacrylamide': 'CN(C)C(=O)C=C',
        'acrylamide': 'C=CC(N)=O',
        'acrylic acid,': 'C=CC(=O)O',
        'methacrylic acid': 'CC(=C)C(=O)O',
        'styrene': 'C=Cc1ccccc1',
        'acrylonitrile': 'C=CC#N',
        'methyl methacrylate': 'C=CO',
        'butyl acrylate': 'CCCCOC(=O)C=C',
        'ethyl acrylate': 'CCOC(=O)C=C',
        '2-ethyl hexyl acrylate': 'CCCCC(CC)COC(=O)C=C',
        'hexamethylene diisocyanate': 'C(CCCN=C=O)CCN=C=O',            # Think there is a mistake here
        'toluene diisocyanate': 'CC1=CC=CC=C1.C(=[N-])=O.C(=[N-])=O',  # Think there is a mistake here
        'polyethylene glycol': 'COCCCCO',
        'biuret': 'C(=O)(N)NC(=O)N',
        'vinyl acetate': 'CC(=O)OC=C',
        'veova-10': 'CC(C)(C)CCCCCC(=O)OC=C',
      }

      return smiles

class SolventBasedCoatings(object):

  @staticmethod
  def get_smiles():
      smiles = {
        'phathlic anhydride': 'C1=CC=C2C(=C1)C(=O)OC2=O',
        'isopthalic acid': 'C1=CC(=CC(=C1)C(=O)O)C(=O)O',
        'terepthalic acid': 'C1=CC(=CC=C1C(=O)O)C(=O)O',
        'diethylene glycol': 'C(COCCO)O',
        'adipic acid': 'C(CCC(=O)O)CC(=O)O',
        'pentanedioyl dichloride': 'C(CC(=O)Cl)CC(=O)Cl',
        'benzene-1,4-diol': 'C1=CC(=CC=C1O)O',
        'ricinoleic acid': 'CCCCCCC(CC=CCCCCCCCC(=O)O)O',
        'oleic acid': r'CCCCCCCC/C=C\CCCCCCCC(=O)O',
        'linoleic acid': 'CCCCCC=CCC=CCCCCCCCC(=O)O',
        'stearic acid': 'CCCCCCCCCCCCCCCCCC(=O)O',
        'palmitic acid': 'CCCCCCCCCCCCCCCC(=O)O',
      }

      return smiles

class ThermoPlastics(object):

  @staticmethod
  def get_smiles():
      smiles = {
        'bisphenol a': 'CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O',
        'bisphenol f': 'C1=CC(=CC=C1CC2=CC=C(C=C2)O)O',
        'chloromethyloxirane': 'C1C(O1)CCl',
        'formaldehyde': 'C=O',
        'epsilon caprolactone': 'C1CCC(=O)OCC1',
        'propylene oxide': 'CC1CO1',
        'ethylene oxide': 'C1CO1',
        'urea': 'C(=O)(N)N',
        'phenol': 'C1=CC=C(C=C1)O',
        'melamine': 'C1(=NC(=NC(=N1)N)N)N',
      }

      return smiles

class Rubbers(object):

    @staticmethod
    def get_smiles():
        smiles = {
          '2-chlorobuta-1,3-diene': 'C=CC(=C)Cl',
          'isoprene': 'CC(=C)C=C',
          'ethylidene norbornene': 'CC=C1CC2CC1C=C2',
          'dicyclopentadiene': 'C1C=CC2C1C3CC2C=C3',
          'vinyl norbornene': 'C=CC1CC2CC1C=C2',
          'vinylidene fluoride': 'C=C(F)F',
          'ethylene': 'C=C',
          'butadiene': 'C=CC=C',
        }

        return smiles

class NaturalFibers(object):

  @staticmethod
  def get_smiles():
      smiles = {
        'p-coumaric acid': 'C1=CC(=CC=C1C=CC(=O)O)O',
        'ferulic acid': 'COC1=C(C=CC(=C1)C=CC(=O)O)O',
        'syringyl alcohol': 'CC(=O)OCC1=CC(=C(C(=C1)OC)OC(=O)C)OC',
        'gallic acid': 'C1=C(C=C(C(=C1O)O)O)C(=O)O',
        'cellulose': 'C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O',
        'beta glucose': 'C(C1C(C(C(C(O1)O)O)O)O)O',
        'starch': '', # What type of starch
        'alpha glucose': 'C(C1C(C(C(C(O1)O)O)O)O)O',
        'hemicellulose': 'CC(C(C1=CC=CC=C1)O)NC.CC(C(C1=CC=CC=C1)O)NC',
        'arabinose': 'C1C(C(C(C(O1)O)O)O)O',
        'mannose': 'C(C1C(C(C(C(O1)O)O)O)O)O',
        'glucose': 'C(C1C(C(C(C(O1)O)O)O)O)O',
        'xylose': 'C1C(C(C(C(O1)O)O)O)O',
      }

      return smiles

class FluoroPolymers(object):

    @staticmethod
    def get_smiles():
        smiles = {
          'perfluorocycloalkene': 'C1(=C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)F)C(F)(F)F',
          'vinyl fluoride': 'C=CF',
          'vinylidene': 'C=C(F)F',
          'tetrafluoroethylene': 'C(=C(F)F)(F)F',
          'chlorotrifluoroethylene': 'C(=C(F)Cl)(F)F',
          'hexafluoropropylene': 'C(=C(F)F)(C(F)(F)F)F',
        }

        return smiles

class Silicones(object);

      @staticmethod
      def get_smiles():
        smiles = {
          'octamethylcyclotetrasiloxane': 'C[Si]1(O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)',
        }

        return smiles
Sulstice commented 1 year ago

@Nickspizza001 Can you check and show @vamenkudale How to get these objects ready for the Knowledge Graph Addition.

Nickspizza001 commented 1 year ago

Okay Sure, Hello @vamenkudale