Global Chem is a public dictionary of common chemical lists using the Common Chemical Name as input and SMILES/SMARTS as output organized by their respective community in a knowledge graph. Our hope is this repository serves as a base for the population to govern how the chemicals we use in things like Food, Clothing, Environment, Materials, Drugs, War and a lot more are beneficial for all of us.
For more documentation, please navigate to our Github Wiki.
- Demo https://colab.research.google.com/drive/1HaDvAYpaX0_2Eqx1NSl5uJTRkE_0na-L?usp=sharing
- Join Our Community: https://discord.gg/xygRVwNZP8
pip install global-chem
pip install global-chem[cheminformatics]
from global_chem import GlobalChem
gc = GlobalChem()
gc.build_global_chem_network()
molecules = list(gc.get_node_smiles('pihkal').values())
print (molecules) |
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Please follow the node contribution guidelines if you would like to elect your own or someone elses.
'global_chem': Node, # Suliman Sharif
'emerging_perfluoroalkyls': EmergingPerFluoroAlkyls, # Asuka Orr & Suliman Sharif
'montmorillonite_adsorption': MontmorilloniteAdsorption, # Asuka Orr & Suliman Sharif
'common_monomer_repeating_units': CommonMonomerRepeatingUnits, # Suliman Sharif
'electrophilic_warheads_for_kinases': ElectrophilicWarheadsForKinases, # Ruibin Liu & Suliman Sharif
'common_warheads_covalent_inhibitors': CommonWarheadsCovalentInhibitors, # Shaoqi Zhan & Suliman Sharif
'rings_in_drugs': RingsInDrugs, # Alexander Mackerell & Suliman Sharif
'iupac_blue_book_rings': IUPACBlueBookRings, # Suliman Sharif
'phase_2_hetereocyclic_rings': Phase2HetereoCyclicRings, # Suliman Sharif
'privileged_scaffolds': PrivilegedScaffolds, # Suliman Sharif
'iupac_blue_book': IUPACBlueBook, # Suliman Sharif
'common_r_group_replacements': CommonRGroupReplacements, # Sunhwan Jo & Suliman Sharif
'braf_inhibitors': BRAFInhibitors, # Aarion Romany & Suliman Sharif
'privileged_kinase_inhibitors': PrivilegedKinaseInhibitors, # Suliman Sharif
'common_organic_solvents': CommonOrganicSolvents, # Suliman Sharif
'amino_acid_protecting_groups': AminoAcidProtectingGroups, # Aziza Frank & Suliman Sharif
'schedule_one': ScheduleOne, # Suliman Sharif
'schedule_two': ScheduleTwo, # Suliman Sharif
'schedule_three': ScheduleThree, # Suliman Sharif
'schedule_four': ScheduleFour, # Suliman Sharif
'schedule_five': ScheduleFive, # Suliman Sharif
'interstellar_space': InterstellarSpace, # Suliman Sharif
'vitamins': Vitamins, # Suliman Sharif
'open_smiles': OpenSmiles, # Suliman Sharif
'amino_acids': AminoAcids, # Suliman Sharif
'pihkal': Pihkal, # Suliman Sharif
'nickel_ligands': NickelBidendatePhosphineLigands, # Suliman Sharif
'cimetidine_and_acyclovir': CimetidineAndAcyclovir, # Suliman Sharif
'common_regex_patterns': CommonRegexPatterns, # Chris Burke & Suliman Sharif
'how_to_live_longer': HowToLiveLonger, # Suliman Sharif
'monoclonal_antibodies': MonoclonalAntibodies, # Asuka Orr & Suliman Sharif
'lube': Lube, # Daniel Khavrutskii & Suliman Sharif
'tainted_sexual_enhancements': TaintedSexualEnhancements, # Suliman Sharif
'exsens_products': ExsensProducts, # Rebecca Pinette-Dorin & Suliman Sharif
'fda_list_one': FDAListOne, # Mike Wostner & Suliman Sharif
'fda_list_two': FDAListTwo, # Mike Wostner & Suliman Sharif
'fda_list_three': FDAListThree, # Mike Wostner & Suliman Sharif
'fda_list_four': FDAListFour, # Mike Wostner & Suliman Sharif
'fda_list_five': FDAListFive, # Mike Wostner & Suliman Sharif
'fda_list_six': FDAListSix, # Mike Wostner & Suliman Sharif
'fda_list_seven': FDAListSeven, # Mike Wostner & Suliman Sharif
'constituents_of_cannabis_sativa': ConstituentsOfCannabisSativa, # Ian Jones & Bettina Lier & Suliman Sharif
'phytocannabinoids': PhytoCannabinoids, # Ian Jones & Bettina Lier & Suliman Sharif
'organophosphorous_nerve_agents': OrganoPhosphorousNerveAgents, # Suliman Sharif
'organic_and_inorganic_bronsted_acids': OrganicAndInorganicBronstedAcids, # Nathaniel McClean & Suliman Sharif
'chemicals_from_biomass': ChemicalsFromBioMass, # Anthony Maiorana & Suliman Sharif
'salt': Salt, # Suliman Sharif
'drugs_from_snake_venom': DrugsFromSnakeVenom, # Suliman Sharif
'oral_contraceptives': OralContraceptives, # Suliman Sharif
'surfactants': Surfactants, # Yiling Nan & Suliman Sharif
'lanthipeptides: LanthiPeptides # Prabin Baral & Suliman Sharif
'alternative_jet_fuels': AlternativeJetFuels # Suliman Sharif
'mango_phytocompounds': MangoPhytoCompounds, # Damilola Bodun & Sevien Schulhoff & Suliman Sharif
'mango_amino_acids': MangoAminoAcids, # Damilola Bodun & Sevien Schulhoff & Suliman Sharif
'mango_phenolic_acids': MangoPhenolicAcids, # Damilola Bodun & Sevien Schulhoff & Suliman Sharif
'mango_fatty_acids': MangoFattyAcids, # Damilola Bodun & Sevien Schulhoff & Suliman Sharif
'mango_vitamins': MangoVitamins, # Damilola Bodun & Sevien Schulhoff & Suliman Sharif
'mango_flavonoids': MangoFlavonoids # Damilola Bodun & Sevien Schulhoff & Suliman Sharif
| Chemical List | # of Entries | References |
|---|---|---|
| Amino Acids | 20 | Common Knowledge |
| Essential Vitamins | 13 | Common Knowledge |
| Common Organic Solvents | 42 | Fulmer, Gregory R., et al. “NMR Chemical Shifts of Trace Impurities: Common Laboratory Solvents, Organics, and Gases in Deuterated Solvents Relevant to the Organometallic Chemist.”Organometallics, vol. 29, no. 9, May 2010, pp. 2176–79. |
| Open Smiles | 94 | OpenSMILES Home Page. http://opensmiles.org/. |
| IUPAC Blue Book (CRC Handbook) 2003 | 333 | Chemical Rubber Company. CRC Handbook of Chemistry and Physics: A Ready-Reference Book of Chemical and Physical Data Edited by David R. Lide, 85. ed, CRC Press, 2004. |
| Rings in Drugs | 92 | Taylor, Richard D., et al. “Rings in Drugs.” Journal of Medicinal Chemistry, vol. 57, no. 14, July 2014, pp. 5845–59. ACS Publications, https://doi.org/10.1021/jm4017625. |
| Phase 2 Hetereocyclic Rings | 19 | Broughton, Howard B., and Ian A. Watson. “Selection of Heterocycles for Drug Design.” Journal of Molecular Graphics & Modelling, vol. 23, no. 1, Sept. 2004, pp. 51–58. PubMed, https://doi.org/10.1016/j.jmgm.2004.03.016. |
| Privileged Scaffolds | 47 | Welsch, Matthew E., et al. “Privileged Scaffolds for Library Design and Drug Discovery.” Current Opinion in Chemical Biology , vol. 14, no. 3, June 2010, pp. 347–61.PubMed, https://doi.org/10.1016/j.cbpa.2010.02.018. |
| Common Warheads | 29 | Gehringer, Matthias, and Stefan A. Laufer. “Emerging and Re-Emerging Warheads for Targeted Covalent Inhibitors: Applications in Medicinal Chemistry and Chemical Biology.”Journal of Medicinal Chemistry , vol. 62, no. 12, June 2019, pp. 5673–724. ACS Publications, https://doi.org/10.1021/acs.jmedchem.8b01153. |
| Common Polymer Repeating Units | 78 | Hiorns, R. C., et al. “A brief guide to polymer nomenclature (IUPAC Technical Report).”Pure and Applied Chemistry , vol. 84, no. 10, Oct. 2012, pp. 2167–69., https://doi.org/10.1351/PAC-REP-12-03-05. |
| Common R Group Replacements | 499 | Takeuchi, Kosuke, et al. “R-Group Replacement Database for Medicinal Chemistry.” Future Science OA , vol. 7, no. 8, Sept. 2021, p. FSO742. future-science.com (Atypon) , https://doi.org/10.2144/fsoa-2021-0062. |
| Electrophillic Warheads for Kinases | 24 | Petri, László, et al. “An Electrophilic Warhead Library for Mapping the Reactivity and Accessibility of Tractable Cysteines in Protein Kinases.” European Journal of Medicinal Chemistry, vol. 207, Dec. 2020, p. 112836. PubMed, https://doi.org/10.1016/j.ejmech.2020.112836. |
| Privileged Scaffolds for Kinases | 29 | Hu, Huabin, et al. “Systematic Comparison of Competitive and Allosteric Kinase Inhibitors Reveals Common Structural Characteristics.” European Journal of Medicinal Chemistry, vol. 214, Mar. 2021, p. 113206. ScienceDirect, https://doi.org/10.1016/j.ejmech.2021.113206. |
| BRaf Inhibitors | 54 | Agianian, Bogos, and Evripidis Gavathiotis. “Current Insights of BRAF Inhibitors in Cancer.” Journal of Medicinal Chemistry, vol. 61, no. 14, July 2018, pp. 5775–93. ACS Publications, https://doi.org/10.1021/acs.jmedchem.7b01306. |
| Common Amino Acid Protecting Groups | 346 | Isidro-Llobet, Albert, et al. “Amino Acid-Protecting Groups.” Chemical Reviews, vol. 109, no. 6, June 2009, pp. 2455–504. DOI.org (Crossref), https://doi.org/10.1021/cr800323s. |
| Emerging Perfluoroalkyls | 27 | Pelch, Katherine E., et al. “PFAS Health Effects Database: Protocol for a Systematic Evidence Map.” Environment International, vol. 130, Sept. 2019, p. 104851. ScienceDirect, https://doi.org/10.1016/j.envint.2019.05.045. |
| Chemicals For Clay Adsorption | 33 | Orr, Asuka A., et al. “Combining Experimental Isotherms, Minimalistic Simulations, and a Model to Understand and Predict Chemical Adsorption onto Montmorillonite Clays.” ACS Omega, vol. 6, no. 22, June 2021, pp. 14090–103. PubMed, https://doi.org/10.1021/acsomega.1c00481. |
| Schedule 1 United States Narcotics | 240 | ECFR :: 21 CFR Part 1308 - Schedules. |
| Schedule 2 United States Narcotics | 60 | ECFR :: 21 CFR Part 1308 - Schedules. |
| Schedule 3 United States Narcotics | 22 | ECFR :: 21 CFR Part 1308 - Schedules. |
| Schedule 4 United States Narcotics | 77 | ECFR :: 21 CFR Part 1308 - Schedules. |
| Schedule 5 United States Narcotics | 8 | ECFR :: 21 CFR Part 1308 - Schedules. |
| Pihkal | 179 | Shulgin, Alexander T., and Ann Shulgin. Pihkal: A Chemical Love Story. 1. ed., 8. print, Transform, 2010. |
| Excipients Cimetidine & Acyclovir | 14 | Vaithianathan, Soundarya, et al. “Effect of Common Excipients on the Oral Drug Absorption of Biopharmaceutics Classification System Class 3 Drugs Cimetidine and Acyclovir.” Journal of Pharmaceutical Sciences, vol. 105, no. 2, Feb. 2016, pp. 996–1005. PubMed, https://doi.org/10.1002/jps.24643. |
| Nickel Bidendate Phosphine Ligands | N/A | Clevenger, Andrew L., et al. “Trends in the Usage of Bidentate Phosphines as Ligands in Nickel Catalysis.” Chemical Reviews, vol. 120, no. 13, July 2020, pp. 6124–96. DOI.org (Crossref), https://doi.org/10.1021/acs.chemrev.9b00682. |
| HowToLiveLonger | 4 | https://github.com/geekan/HowToLiveLonger |
| Monoclonal Antibodies | 19 | https://labels.fda.gov/ |
| Common Lubricants for Sex | 38 | https://exsens-usa.com/blogs/your-body-your-pleasure/lube-lessons-glossary-of-common-sex-lube-ingredients |
| Tainted Sexual Enhancements | 4 | FDA Tainted Sexual Enhancements |
| Salt | 14 | OpenFoodFacts https://github.com/openfoodfacts |
| Exsens Sexual Wellness | 59 | https://exsens-usa.com/ |
| FDA Color Additive List 1 | 12 | https://www.fda.gov/industry/color-additive-inventories/color-additive-status-list |
| FDA Color Additive List 2 | 15 | https://www.fda.gov/industry/color-additive-inventories/color-additive-status-list |
| FDA Color Additive List 3 | 16 | https://www.fda.gov/industry/color-additive-inventories/color-additive-status-list |
| FDA Color Additive List 4 | 39 | https://www.fda.gov/industry/color-additive-inventories/color-additive-status-list |
| FDA Color Additive List 5 | 27 | https://www.fda.gov/industry/color-additive-inventories/color-additive-status-list |
| FDA Color Additive List 6 | 29 | https://www.fda.gov/industry/color-additive-inventories/color-additive-status-list |
| FDA Color Additive List 7 | 37 | https://www.fda.gov/industry/color-additive-inventories/color-additive-status-list |
| Constituents of Cannabis Sativa | 394 | Turner, C. E., et al. “Constituents of Cannabis Sativa L. XVII. A Review of the Natural Constituents.” Journal of Natural Products, vol. 43, no. 2, Apr. 1980, pp. 169–234. PubMed |
| Phytocannabinoids | 111 | Hanuš, Lumír Ondřej, et al. “Phytocannabinoids: A Unified Critical Inventory.” Natural Product Reports, vol. 33, no. 12, Nov. 2016, pp. 1357–92. PubMed, |
| OrganoPhosphorous Nerve Agents | 14 | Mukherjee, Sudisha, and Rinkoo Devi Gupta. “Organophosphorus Nerve Agents: Types, Toxicity, and Treatments.” Journal of Toxicology, vol. 2020, Sept. 2020, p. 3007984. |
| Cengage Bronsted Acids | 42 | https://cxp.cengage.com/contentservice/assets/owms01h/references/chemtables/org_chem/pKaTable.html |
| Chemicals From Biomass | 17 | Wittcoff, Harold A., et al. Industrial Organic Chemicals: Wittcoff/Organic Chemicals. John Wiley & Sons, Inc., 2004 |
| Drugs From Snake Venom | 7 | Oliveira, Ana L., et al. “The Chemistry of Snake Venom and Its Medicinal Potential.” Nature Reviews Chemistry, vol. 6, no. 7, July 2022, pp. 451–69 |
| Oral Contraceptives | 17 | Coleman, William F. “The Molecules of Oral Contraceptives.” Journal of Chemical Education, vol. 87, no. 7, July 2010, pp. 760–61. |
| Surfactants for Skin | 36 | Date, Abhijit A., and Vandana B. Patravale. “Microemulsions: Applications in Transdermal and Dermal Delivery.” Critical Reviews™ in Therapeutic Drug Carrier Systems, vol. 24, no. 6, 2007. |
| LanthiPeptides | 2 | Pokhrel, Rudramani, et al. “Molecular Mechanisms of Pore Formation and Membrane Disruption by the Antimicrobial Lantibiotic Peptide Mutacin 1140.” Physical Chemistry Chemical Physics, vol. 21, no. 23, June 2019, pp. 12530–39. |
| Alternative Jet Fuels | 59 | Chemical Composition and Fuel Properties of Alternative Jet Fuels :: BioResources. https://bioresources.cnr.ncsu.edu/. |
| Mango Amino Acids | 19 | Maldonado-Celis, Maria Elena, et al. “Chemical Composition of Mango (Mangifera Indica L.) Fruit: Nutritional and Phytochemical Compounds.” Frontiers in Plant Science, vol. 10, Oct. 2019, p. 1073. |
| Mango Phenoloic Acids | 10 | Maldonado-Celis, Maria Elena, et al. “Chemical Composition of Mango (Mangifera Indica L.) Fruit: Nutritional and Phytochemical Compounds.” Frontiers in Plant Science, vol. 10, Oct. 2019, p. 1073. |
| Mango Fatty Acids | 24 | Maldonado-Celis, Maria Elena, et al. “Chemical Composition of Mango (Mangifera Indica L.) Fruit: Nutritional and Phytochemical Compounds.” Frontiers in Plant Science, vol. 10, Oct. 2019, p. 1073. |
| Mango Vitamins | 10 | Maldonado-Celis, Maria Elena, et al. “Chemical Composition of Mango (Mangifera Indica L.) Fruit: Nutritional and Phytochemical Compounds.” Frontiers in Plant Science, vol. 10, Oct. 2019, p. 1073. |
| Mango Flavonoids | 11 | Maldonado-Celis, Maria Elena, et al. “Chemical Composition of Mango (Mangifera Indica L.) Fruit: Nutritional and Phytochemical Compounds.” Frontiers in Plant Science, vol. 10, Oct. 2019, p. 1073. |
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