Merge pull request #285 from Global-Chem/ZI-1

I added the Ayurveda drug component

.github/workflows/continous_integration.yml

@@ -7,7 +7,7 @@ jobs:
     runs-on: ${{ matrix.os }}
     strategy:
       fail-fast: true
-      matrix:
+      matrix: 
         os: ["ubuntu-latest", "windows-latest", "macos-latest"]
         python-version: ["3.7", "3.8", "3.9"]
         coverage-version: ["5.5"]

.github/workflows/pre-commit.yml

@@ -6,7 +6,7 @@ on:
     branches: [main]
 
 jobs:
-  pre-commit:
+  pre-commit: 
     runs-on: ubuntu-latest
     steps:
     - uses: actions/checkout@v2

global_chem/global_chem/medicinal_chemistry/Ayurveda/Adhatoda_vasica.py

@@ -0,0 +1,29 @@
+#!/usr/bin/env python3
+#
+# GlobalChem - Ayurveda Drug Component
+#
+# ------------------------------
+
+class AdhatodaVasica(object):
+
+  def __init__(self):
+
+    self.name = 'adhatoda_vasica'
+
+  @staticmethod
+  def get_smiles():
+
+    smiles = {
+      'Vasicine': 'C1CN2CC3=CC=CC=C3N=C2[C@H]1O',
+      'Total-alkaloids': 'CN1C2CCC1CC(C2)OC(=O)C3CCC(C4=CC=CC=C34)(C5=CC=CC=C5)C(=O)OC6CC7CCC(C6)N7C',
+    }
+
+    return smiles
+
+  @staticmethod
+  def get_smarts():
+
+    smarts = {
+    }
+
+    return smarts

global_chem/global_chem/medicinal_chemistry/Ayurveda/Andrographis_paniculata.py

@@ -0,0 +1,28 @@
+#!/usr/bin/env python3
+#
+# GlobalChem - Ayurveda Drug Component
+#
+# ------------------------------
+
+class AndrographisPaniculata(object):
+
+  def __init__(self):
+
+    self.name = 'andrographis_paniculata'
+
+  @staticmethod
+  def get_smiles():
+
+    smiles = {
+      'Andrographolides': 'CC12CCC(C(C1CCC(=C)C2CC=C3C(COC3=O)O)(C)CO)O',
+    }
+
+    return smiles
+
+  @staticmethod
+  def get_smarts():
+
+    smarts = {
+    }
+
+    return smarts

global_chem/global_chem/medicinal_chemistry/Ayurveda/Bacopa_monnieri.py

@@ -0,0 +1,28 @@
+#!/usr/bin/env python3
+#
+# GlobalChem - Ayurveda Drug Component
+#
+# ------------------------------
+
+class BacopaMonnieri(object):
+
+  def __init__(self):
+
+    self.name = 'bacopa_monnieri'
+
+  @staticmethod
+  def get_smiles():
+
+    smiles = {
+      'Bacoside A': 'CC(=CCCC(C)(C1C2CCC3C(C2(CC1=O)C)(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)OC6C(C(C(CO6)O)O)O)O)O)CO)C)O)C',
+      'Bacoside B': 'CC(=CCCC(C)(C1C2CCC3C(C2(CC1=O)C)(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)OC6C(C(C(CO6)O)O)O)O)O)CO)C)O)C',
+    }
+    return smiles
+
+  @staticmethod
+  def get_smarts():
+
+    smarts = {
+    }
+
+    return smarts

global_chem/global_chem/medicinal_chemistry/Ayurveda/Boswellia_serrata.py

@@ -0,0 +1,30 @@
+#!/usr/bin/env python3
+#
+# GlobalChem - Ayurveda Drug Component
+#
+# ------------------------------
+
+class BoswelliaSerrata(object):
+
+  def __init__(self):
+
+    self.name = 'boswellia_serrata'
+
+  @staticmethod
+  def get_smiles():
+
+    smiles = {
+      'Organic_acids': 'CC(C(=O)O)O',
+      'Boswellic acid': 'CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1C)C)C',
+      'Sennoside': 'C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)OC7C(C(C(C(O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O',
+    }
+
+    return smiles
+
+  @staticmethod
+  def get_smarts():
+
+    smarts = {
+    }
+
+    return smarts

global_chem/global_chem/medicinal_chemistry/Ayurveda/Capsicum_annum.py

@@ -0,0 +1,28 @@
+#!/usr/bin/env python3
+#
+# GlobalChem - Ayurveda Drug Component
+#
+# ------------------------------
+
+class CapsicumAnnum(object):
+
+  def __init__(self):
+
+    self.name = 'capsicum_annum'
+
+  @staticmethod
+  def get_smiles():
+
+    smiles = {
+      'Capsaicin': 'CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC',
+    }
+
+    return smiles
+
+  @staticmethod
+  def get_smarts():
+
+    smarts = {
+    }
+
+    return smarts

global_chem/global_chem/medicinal_chemistry/Ayurveda/Centella_asiatica.py

@@ -0,0 +1,28 @@
+#!/usr/bin/env python3
+#
+# GlobalChem - Ayurveda Drug Component
+#
+# ------------------------------
+
+class CentellaAsiatica(object):
+
+  def __init__(self):
+
+    self.name = 'centella_asiatica'
+
+  @staticmethod
+  def get_smiles():
+
+    smiles = {
+      'triterpenes-saponin': 'CC1C(C(C(C(O1)OC2C(C(C(OC2C(=O)O)OC3CCC4(C(C3(C)C=O)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)C)OC9C(C(C(CO9)O)O)O)OC1C(C(C(C(O1)C)OC1C(C(C(C(O1)CO)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C)C)C)O)OC1C(C(C(CO1)OC1C(C(C(CO1)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)O',
+    }
+
+    return smiles
+
+  @staticmethod
+  def get_smarts():
+
+    smarts = {
+    }
+
+    return smarts

global_chem/global_chem/medicinal_chemistry/Ayurveda/Coleus_forskohlii.py

@@ -0,0 +1,28 @@
+#!/usr/bin/env python3
+#
+# GlobalChem - Ayurveda Drug Component
+#
+# ------------------------------
+
+class ColeusForskohlii(object):
+
+  def __init__(self):
+
+    self.name = 'coleus_forskohlii'
+
+  @staticmethod
+  def get_smiles():
+
+    smiles = {
+      'Forskolin': 'CC(=O)OC1C(C2C(CCC(C2(C3(C1(OC(CC3=O)(C)C=C)C)O)C)O)(C)C)O',
+    }
+
+    return smiles
+
+  @staticmethod
+  def get_smarts():
+
+    smarts = {
+    }
+
+    return smarts

global_chem/global_chem/medicinal_chemistry/Ayurveda/Curcumin_Longa.py

@@ -0,0 +1,28 @@
+#!/usr/bin/env python3
+#
+# GlobalChem - Ayurveda Drug Component
+#
+# ------------------------------
+
+class  CurcumaLonga(object):
+
+  def __init__(self):
+
+    self.name = 'curcuma_longa'
+
+  @staticmethod
+  def get_smiles():
+
+    smiles = {
+      'Curcumin': 'COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O',
+    }
+
+    return smiles
+
+  @staticmethod
+  def get_smarts():
+
+    smarts = {
+    }
+
+    return smarts

global_chem/global_chem/medicinal_chemistry/Ayurveda/Emblica_officinalis_Gaertn.py

@@ -0,0 +1,28 @@
+#!/usr/bin/env python3
+#
+# GlobalChem - Ayurveda Drug Component
+#
+# ------------------------------
+
+class  EmblicaOfficinalisGaertn(object):
+
+  def __init__(self):
+
+    self.name = 'emblica_officinalis_Gaertn.'
+
+  @staticmethod
+  def get_smiles():
+
+    smiles = {
+      'Tannins': 'C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OCC3C(C(C(C(O3)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O',
+    }
+
+    return smiles
+
+  @staticmethod
+  def get_smarts():
+
+    smarts = {
+    }
+
+    return smarts

global_chem/global_chem/medicinal_chemistry/Ayurveda/camellia_sinensis.py

@@ -0,0 +1,29 @@
+#!/usr/bin/env python3
+#
+# GlobalChem - Ayurveda Drug Component
+#
+# ------------------------------
+
+class CamelliaSinensis(object):
+
+  def __init__(self):
+
+    self.name = 'camellia_sinensis'
+
+  @staticmethod
+  def get_smiles():
+
+    smiles = {
+      'Catechins': 'C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O',
+      'Caffeine': 'CN1C=NC2=C1C(=O)N(C(=O)N2C)C',
+    }
+
+    return smiles
+
+  @staticmethod
+  def get_smarts():
+
+    smarts = {
+    }
+
+    return smarts

global_chem/global_chem/medicinal_chemistry/Ayurveda/commiphora_mukul.py

@@ -0,0 +1,29 @@
+#!/usr/bin/env python3
+#
+# GlobalChem - Ayurveda Drug Component
+#
+# ------------------------------
+
+class CommiphoraMukul(object):
+
+  def __init__(self):
+
+    self.name = 'commiphora_mukul'
+
+  @staticmethod
+  def get_smiles():
+
+    smiles = {
+      'Guggulsterone': 'CC=C1C(=O)CC2C1(CCC3C2CCC4=CC(=O)CCC34C)C',
+      'E-Guggulsterone': 'CC=C1C(=O)CC2C1(CCC3C2CCC4=CC(=O)CCC34C)C',
+    }
+
+    return smiles
+
+  @staticmethod
+  def get_smarts():
+
+    smarts = {
+    }
+
+    return smarts

global_chem/global_chem/medicinal_chemistry/Ayurveda/garcinia_cambogia.py

@@ -0,0 +1,28 @@
+#!/usr/bin/env python3
+#
+# GlobalChem - Ayurveda Drug Component
+#
+# ------------------------------
+
+class GarciniaCambogia(object):
+
+  def __init__(self):
+
+    self.name = 'garcinia_cambogia'
+
+  @staticmethod
+  def get_smiles():
+
+    smiles = {
+      'hydroxycitric acid': 'C(C(=O)O)C(C(C(=O)O)O)(C(=O)O)O',
+    }
+
+    return smiles
+
+  @staticmethod
+  def get_smarts():
+
+    smarts = {
+    }
+
+    return smarts

global_chem/global_chem/medicinal_chemistry/Ayurveda/garcinia_indica.py

@@ -0,0 +1,28 @@
+#!/usr/bin/env python3
+#
+# GlobalChem - Ayurveda Drug Component
+#
+# ------------------------------
+
+class GarciniaIndica(object):
+
+  def __init__(self):
+
+    self.name = 'garcinia_indica'
+
+  @staticmethod
+  def get_smiles():
+
+    smiles = {
+      'hydroxycitric acid': 'C(C(=O)O)C(C(C(=O)O)O)(C(=O)O)O',
+    }
+
+    return smiles
+
+  @staticmethod
+  def get_smarts():
+
+    smarts = {
+    }
+
+    return smarts