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Computational Scientist Rdkit Jobs (NOW HIRING)

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Computational Chemist

San Francisco, CA · On-site

Bridge scientific rigor with practical results, ensuring computational protocols are both accurate ... RDKit, OpenBabel) * Expert coding in at least one language (Python preferred) * Familiarity with ...

Givaudan

Cheminformatics Scientist

Cincinnati, OH · On-site

Required : • PhD or Master's degree in Cheminformatics, Computational Chemistry, Chemistry, or a ... tools (e.g., RDKit, OpenEye) and molecular analysis techniques such as library enumeration ...

1910

Computational Theoretical Chemist I

Boston, MA

... science, and software engineering to develop drugs for previously undruggable targets. Role ... Familiarity with cheminformatics toolkits such as RDKit for molecular property prediction and data ...

Chemify Ltd

Staff CADD Scientist

San Francisco, CA · On-site +1

This gives our computational scientists something rare: a direct, high-throughput bridge from in ... RDKit, OpenEye); real experience inside the drug-discovery loop (SAR, MPO, DMTL cycles, lead ...

1910

Computational Theoretical Chemist II

Boston, MA

We hire top 1% talent to join our interdisciplinary team of scientists, engineers, researchers ... Familiarity with cheminformatics toolkits such as RDKit for molecular property prediction and data ...

1910

Computational Theoretical Chemist II

Boston, MA · On-site

We hire top 1% talent to join our interdisciplinary team of scientists, engineers, researchers ... Familiarity with cheminformatics toolkits such as RDKit for molecular property prediction and data ...

1910

Computational Theoretical Chemist I

Boston, MA

We hire top 1% talent to join our interdisciplinary team of scientists, engineers, researchers ... Familiarity with cheminformatics toolkits such as RDKit for molecular property prediction and data ...

1910

Computational Theoretical Chemist I

Boston, MA · On-site

We hire top 1% talent to join our interdisciplinary team of scientists, engineers, researchers ... Familiarity with cheminformatics toolkits such as RDKit for molecular property prediction and data ...

Xenon7

Research Advisor, Computational Chemistry

Present findings to cross-functional teams and contribute to scientific strategy discussions ... Proficiency in cheminformatics toolkits (RDKit, OpenEye, or equivalent) and/or commercial CADD ...

Givaudan

Cheminformatics Scientist

Cincinnati, OH

$80K/yr

Enhance databases and computational pipelines to support data-driven research. * Develop ... Experience with cheminformatics tools (e.g., RDKit, OpenEye) and molecular analysis techniques such ...

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All JobsComputational Scientist Rdkit Jobs

Computational Scientist Rdkit information

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$50.5K

$111.3K

$137.5K

How much do computational scientist rdkit jobs pay per year?

As of May 30, 2026, the average yearly pay for computational scientist rdkit in the United States is $111,343.00, according to ZipRecruiter salary data. Most workers in this role earn between $94,500.00 and $137,000.00 per year, depending on experience, location, and employer.

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.

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.

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 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.

More about Computational Scientist Rdkit jobs
What cities are hiring for Computational Scientist Rdkit jobs? Cities with the most Computational Scientist Rdkit job openings:
What states have the most Computational Scientist Rdkit jobs? States with the most job openings for Computational Scientist Rdkit jobs include:
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Computational Scientist Rdkit jobs near you
Infographic showing various Computational Scientist Rdkit job openings in the United States as of May 2026, with employment types broken down into 86% Full Time, 10% Part Time, and 4% Contract. Highlights an 73% Physical, 2% Hybrid, and 25% Remote job distribution, with an average salary of $111,343 per year, or $53.5 per hour.

Senior Scientist: Cheminformatics & Computational Chemistry

Globalchannelmanagement

South San Francisco, CA • On-site, Remote

$110K - $150.20K/yr

Full-time

Posted 17 days ago

Job description

Senior Scientist: Cheminformatics & Computational Chemistry needs 10 years' experience

Senior Scientist: Cheminformatics & Computational Chemistry requires:

Hybrid

PhD or MS in Cheminformatics, Computational Chemistry, Medicinal Chemistry, or related field

Strong understanding of small molecule drug discovery workflows

Demonstrated expertise in: o Substructure and similarity search (fingerprints, graph-based, embedding-based) o Shape and pharmacophore searching o Reaction-based and fragment-based enumeration o Docking and structure-based design o QSAR and ligand-based modeling o Active learning and iterative design strategies o Physics-based simulations (e.g., MD, FEP)

Hands-on experience with tools such as: o RDKit, OpenEye, or equivalent o Docking platforms (e.g., Glide, AutoDock, GOLD)

Strong programming skills in Python Preferred Qualifications

Experience working with ultra-large chemical libraries (e.g., Enamine REAL, WuXi Galaxy)

Familiarity with generative chemistry approaches (SMILES-, graph-, or diffusion-based models) Experience integrating ML models into production workflows

Experience with workflow orchestration tools (e.g., Airflow, Nextflow)

Senior Scientist: Cheminformatics & Computational Chemistry duties:

End-to-End Workflow Development

Design and implement workflows spanning: o Virtual screening (ligand-based and structure-based) o Hit identification and hit expansion o Hit-to-lead selection o Lead optimization Method Development & Application Apply and integrate core computational chemistry and cheminformatics methods, including: o Ultra-large library search:

§ Substructure search

§ Fingerprint and embedding-based similarity search

§ Shape and pharmacophore-based screening o Molecular enumeration: § Reaction-based enumeration § Fragment-based design and expansion o Ligand-based modeling: § QSAR, similarity, clustering, active learning loops o Structure-based modeling: § Docking, rescoring, pose prediction, structure-aware search o Physics-based methods: § Molecular dynamics (MD) § Free energy perturbation (FEP) and related approaches Cross-functional Collaboration

Partner with: o Machine Learning teams to integrate predictive and generative models o Software Engineering teams to productionize workflows and ensure scalability o Scientific stakeholders to align workflows with drug discovery needs