Cheminformatics Data Scientist

в Elena Maley
Город United States
Опубликовано 13.11.2023
Категория Биоинформатика
Тип вакансии Полная занятость


We are looking for a motivated Cheminformatics Data Scientist with a background in computer science and chemistry.

About the Customer:
The company provides pharmaceutical and academic researchers with the data that aid in identifying and curing disease. The customer’s platform brings together the best in engineering, scientific intelligence, and data science to put the right tools into the hands of researchers to enable them to invent and commercialize ideas. The customer can extract and link data from multiple sources and make it available through their interface, which is vital in making the best decisions.

Project Team:
When you join our team, you'll immerse yourself in a culture where teammates support each other and work collaboratively to achieve better results. We believe that together, we are better, and we can continue to find brilliant solutions by sharing ideas and constantly developing as individuals and as a team.


  • Develop and implement data transformation pipelines to process and enrich chemical data, utilizing programming languages such as Java, Python or C++
  • Handle various file formats like molfile, RXN file, SMILES, SMARTS, RD Files, SD Files and InChIKey for data import, export, and conversion
  • Apply a foundational understanding of chemical principles to influence the representation and identity of chemical substances and reactions within data sets
  • Demonstrate a strong grasp of atom mapping in chemical reactions
  • Utilize domain-specific chemical knowledge to assess and verify atom mappings for quality and accuracy
  • Leverage cheminformatics software and tools for data analysis, chemical structure recognition, and property prediction
  • Collaborate with cross-functional teams to integrate cheminformatics processes into broader data analysis workflows, and research initiatives
  • Integrate chemical data into databases and information systems, ensuring efficient and accurate data retrieval


  • 4+ years of background in engineering or computer science
  • Understanding in the field of Cheminformatics
  • Programming experience in Java (preferred), Python or C++
  • Robust skills in some of the following file formats: molfile, RXN file, SMILES, SMARTS, RD Files, SD Files and InChIKey
  • Knowledge of the basic chemistry concepts (tautomer, mesomere, aromaticity, reaction centers etc.)
  • Competency in computer science (ability to implement pipelines for data transformation and enrichments)
  • Familiarity with atom mapping in chemical reactions

Nice to Have:
Bachelor or PhD degree in chemistry, cheminformatics, computational chemistry, medicinal chemistry or related discipline

English level: Intermediate+


US$4,300 -- US$5,300


Full time, remote

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