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Computational Scientist Rdkit information

What is a Computational Scientist specializing in RDKit?

A Computational Scientist specializing in RDKit is a professional who uses computational methods and the RDKit cheminformatics toolkit to analyze and model chemical structures and reactions. They often work in fields like drug discovery, materials science, or chemical engineering, leveraging RDKit for tasks such as molecular fingerprinting, property prediction, virtual screening, and data visualization. Their expertise combines advanced programming skills, a strong understanding of chemistry, and the ability to develop or optimize algorithms for chemical data analysis.

What are the key skills and qualifications needed to thrive as a Computational Scientist working with RDKit, and why are they important?

To thrive as a Computational Scientist using RDKit, you need a strong background in cheminformatics, computational chemistry, and programming, typically with an advanced degree in chemistry, bioinformatics, or a related field. Proficiency in Python, familiarity with RDKit libraries, and experience using molecular modeling and data analysis tools are essential. Critical thinking, problem-solving, and effective collaboration are important soft skills for translating scientific questions into computational solutions. These competencies enable accurate molecular data analysis, innovation in research, and successful teamwork in interdisciplinary environments.

What is the difference between Computational Scientist Rdkit vs Computational Chemist?

AspectComputational Scientist RdkitComputational Chemist
Required CredentialsDegree in Chemistry, Bioinformatics, or related; programming skills in Python; familiarity with RDKitDegree in Chemistry, Chemical Engineering, or related; strong background in molecular modeling and programming
Work EnvironmentResearch labs, biotech companies, pharmaceutical firms; focus on software development and data analysisAcademic or industrial labs; focus on experimental design, molecular simulations, and data interpretation
Industry UsageUsed in cheminformatics, drug discovery, and molecular data analysisApplied in pharmaceuticals, materials science, and chemical research

Computational Scientist Rdkit specializes in developing and applying cheminformatics tools using RDKit, often combining programming and data analysis. Computational Chemist focuses on molecular modeling, simulations, and chemical research. While both roles require chemistry knowledge and programming skills, the Computational Scientist Rdkit role emphasizes software development and data processing, whereas the Computational Chemist emphasizes experimental and theoretical chemistry applications.

How does a Computational Scientist working with RDKit typically collaborate with chemists and software engineers on research projects?

Computational Scientists specializing in RDKit often work closely with chemists to translate scientific questions into computational workflows, such as molecule property prediction or virtual screening. They also collaborate with software engineers to integrate RDKit functionalities into larger platforms or to optimize code for performance and scalability. Effective communication and project management are essential, as these interdisciplinary teams rely on regular meetings, shared documentation, and iterative feedback to ensure research goals are met efficiently. This collaborative environment not only fosters scientific innovation but also provides opportunities to learn from experts in related fields.
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Computational Scientist Rdkit jobs near you
Technical Lead - Software Developer, Data Foundry

Technical Lead - Software Developer, Data Foundry

Eli Lilly and Company

Indianapolis, IN • On-site

$101K - $127K/yr

Full-time

Posted 13 days ago

Eli Lilly and Company rating

8.8

Company rating: 8.8 out of 10

Based on 62 frontline employees who took The Breakroom Quiz

10th of 73 rated pharmaceutical

Job description

Job Summary:
Eli Lilly and Company is a global healthcare leader headquartered in Indianapolis, Indiana, dedicated to making life better for people around the world. They are seeking a Scientific Software Developer for their Data Foundry team, which focuses on AI-native drug discovery by developing software systems that support scientific data pipelines, APIs, and lab automation integrations.
Responsibilities:
• Design, build, and maintain data processing pipelines for complex scientific datasets (chemical, biological, HTE, and automation-generated data), ensuring FAIR compliance and machine-actionability.
• Develop RESTful APIs and microservices providing unified programmatic access to LIMS, ELNs, instruments, data warehouses (Postgres, Redshift, Snowflake), and analytical databases.
• Support continuous improvement of LIMS and adjacent systems to meet evolving scientific workflows, security, and scalability standards.
• Build ML deployment pipelines—experiment tracking, model versioning (MLflow, W&B), containerized serving, monitoring, and automated retraining.
• Implement model observability: drift detection, performance alerting, and lifecycle management.
• Collaborate with Methods4Insight to operationalize cheminformatics, statistical, and AI/ML models as production APIs.
• Develop agent-ready APIs with structured error handling, audit trails, and monitoring supporting agent autonomy and human oversight.
• Contribute to MCP servers or similar frameworks exposing Data Foundry capabilities to AI agents.
• Build software enabling closed-loop experimentation: agents design, automation executes, data flows back, models update.
• Build integrations connecting lab automation equipment, scheduling systems, and instrument data streams to Data Foundry’s infrastructure with proper metadata and traceability.
• Create modular, reusable automation workflow components scientists can configure without writing code.
• Work directly with bench scientists to rapidly prototype custom applications, dashboards, and workflow tools to improve scientist’s experience and efficiency
• Validate prototypes through iterative scientist feedback, then partner with Tech@Lilly to hand off for enterprise scaling with defined transition criteria and documentation.
• Build and operate cloud-native components (AWS, Azure, or GCP) supporting containerized workflows (Kubernetes/Docker), infrastructure-as-code, CI/CD, and workflow orchestration (Prefect, Airflow, Nextflow).
• Apply DevSecOps standards including security scanning, code review, and automated testing.
Qualifications:
Required:
• B.S./M.S/Phd. in Computer Science, Bioinformatics, Computational Biology, Cheminformatics, Chemistry, Biology, Biomedical Engineering, or related STEM field.
• BS (with 10+years), MS (with 5+ years) or Phd (1+ year) of scientific software development experience, with understanding of experimental data types and scientific workflows.
• Proficiency in Python and at least one additional language (Java, C#, Go, TypeScript, or Rust); strong SQL skills.
• Experience building RESTful APIs, data pipelines, and/or microservices for scientific or technical applications.
Preferred:
• Pharmaceutical or biotech research industry experience, particularly in discovery workflows for biology, chemistry, biochemistry or automation.
• MLOps tooling: experiment tracking (MLflow, W&B), model registries, model serving, monitoring/drift detection.
• Familiarity with cloud platforms (AWS, Azure, or GCP), containerization (Docker/Kubernetes), and Git.
• Strong communication skills with a track record of productive scientist collaboration.
• Exposure to AI agent infrastructure, MCP frameworks, or building APIs that AI/ML systems invoke programmatically.
• Experience integrating lab automation systems with digital platforms or AI-driven workflows.
• Hands-on experience with cheminformatics tools (RDKit, Schrödinger, MOE) or bioinformatics platforms.
• Data warehousing experience (Postgres, Redshift, BigQuery, Snowflake) and scientific data standards/ontologies.
• LIMS/ELN experience (e.g., Benchling) and laboratory instrument integration.
• Workflow orchestration (Prefect, Airflow, Nextflow, WDL), CI/CD, and Linux/bash scripting.
• Strong learning agility—willingness to step outside comfort zone and adopt new technologies to get the job done.
Company:
We're a medicine company turning science into healing to make life better for people around the world. Founded in 1876, the company is headquartered in Indianapolis, USA, with a team of 10001+ employees. The company is currently Late Stage.

What Eli Lilly and Company employees say

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Hours and flexibility

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About Eli Lilly

Sourced by ZipRecruiter

Eli Lilly, based in Indianapolis, IN, US, is one of the pioneers in the pharmaceutical industry with a rich history dating back to 1876. This global pharmaceutical company focuses on discovering, developing, manufacturing and selling pharmaceutical products in approximately 120 countries. The company's product categories include endocrinology, oncology, cardiovascular, neuroscience, and immunology. Having invested over $9 billion in research and development in the past decade, Eli Lilly is also committed to creating high-quality medicines that meet real needs. As a recipient of several awards and recognitions, Eli Lilly is known for its focus on life-saving research and drug development. Their mission is to make medicines that help people live longer, healthier, and more active lives.

Industry

Pharmaceutical product wholesalers

Company size

10,000+ Employees

Headquarters location

Indianapolis, IN, US

Year founded

1876

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