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Computational Chemist

San Francisco, CA · On-site

Stay up to date with the latest research and breakthroughs in computational chemistry, generative ... Expert coding in at least one language (Python preferred) * Familiarity with HPC cluster or cloud ...

Xenon7

Research Advisor, Computational Chemistry

We are seeking a highly motivated computational chemist to join our team and apply physics-based ... Strong programming skills in Python, with experience in scientific computing libraries

Battelle

Chemist

Columbus, OH · On-site

Execute novel conjugation chemistry schemes to modify monomers and/or polymers. * Assist in ... Experience using computer programming to analyze complex data sets (e.g., Python, Matlab). Benefits:

Battelle Memorial Institute

Chemist

Columbus, OH · On-site

Execute novel conjugation chemistry schemes to modify monomers and/or polymers. * Assist in ... Experience using computer programming to analyze complex data sets (e.g., Python, Matlab). Benefits:

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How much do chemistry python jobs pay per hour?

As of May 31, 2026, the average hourly pay for chemistry python in the United States is $58.62, according to ZipRecruiter salary data. Most workers in this role earn between $48.32 and $66.59 per hour, depending on experience, location, and employer.

What is a Chemistry Python job?

A Chemistry Python job involves using Python programming to analyze chemical data, develop simulations, or automate laboratory processes. Professionals in this role may work with molecular modeling, data visualization, computational chemistry, or machine learning to solve chemical problems. Industries such as pharmaceuticals, materials science, and environmental science often seek experts who can apply Python to chemistry-related challenges. Strong programming skills, knowledge of chemistry concepts, and experience with scientific libraries like RDKit, NumPy, and SciPy are typically required.

What are the key skills and qualifications needed to thrive in the Chemistry Python position, and why are they important?

To thrive as a Chemistry Python professional, you need a solid background in chemistry along with strong proficiency in Python programming and data analysis. Familiarity with scientific computing libraries like NumPy, pandas, RDKit, and experience with lab instrumentation software or cheminformatics platforms is commonly required. Critical thinking, problem-solving aptitude, and effective communication help you translate scientific needs into practical code solutions and facilitate team collaboration. Mastering these competencies ensures the ability to automate, analyze, and optimize chemical research and processes efficiently.

What are the typical responsibilities of a Chemistry Python specialist on a day-to-day basis?

As a Chemistry Python specialist, your daily tasks will typically involve writing and optimizing Python scripts to analyze chemical data, automate lab processes, or model molecular structures. You may also be responsible for integrating laboratory instruments with software, creating custom data visualizations, and collaborating with chemists or researchers to address experimental challenges. Regularly, you'll participate in team meetings to discuss project goals and report on analysis results, ensuring that computational approaches align with scientific objectives. This hybrid role blends hands-on coding with applied chemistry, making each day varied and collaborative.
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Chemistry Python jobs near you
Infographic showing various Chemistry Python job openings in the United States as of May 2026, with employment types broken down into 81% Full Time, 16% Part Time, and 3% Contract. Highlights an 96% Physical, and 4% Remote job distribution, with an average salary of $121,932 per year, or $58.6 per hour.
Computational Chemistry/Toxicology Scientist

Computational Chemistry/Toxicology Scientist

Vish Consulting Services Inc

Zionsville, IN • On-site

Contractor

Posted 6 days ago

Job description

VCS is looking for a computational chemistry/Toxicology Scientist for one of our client

Job Title - Computational Chemistry/Toxicology Scientist

Job Location - Indianapolis, IN 46077

Contract- 12+ Months with possible extension

Shift- Day M-F 40 hrs./week

Pay- 57/Hr.

Description:
The client has an exciting and challenging opportunity in the Predictive Safety Center within Regulatory Science for a Computational Scientist Contractor with expertise in c/Bioinformatics. The individual will partner with a multidisciplinary team to design, develop, and implement machine learning models to predict safety profiles of chemicals to support the discovery, development and registration of novel crop protection products. This position is located in Indianapolis, IN, while strong candidates working remotely will be considered.
Responsibilities:

  • Develop and apply chemistry structure-based predictive models for assessing safety profiles of early-stage discovery molecules
  • Assess potential mechanisms of toxicity by assessing ligand-protein binding affinity using protein structure alignment, binding pocket evaluation, and molecular docking
  • Work collaboratively with internal and external cross-functional multidisciplinary teams, collaborators, and consultants to implement in silico models to meet business needs
  • Serve as a subject matter expert on in silico modelling for the team and other partners in R&D sub-functions
  • Present the development and application of cheminformatics/bioinformatics approaches and novel ML/DL models internally and externally including scientific conferences
  • Keep abreast of the latest scientific development in the areas of machine learning, cheminformatics, bioinformatics, and related fields and identify technologies to be applied internally
  • Analyze complex datasets using machine learning approaches and interpret results to improve data-driven decision-making processes

Qualifications:

  • Ph.D. degree in Cheminformatics, Computational Chemistry, Computational Biology, Bioinformatics, Toxicology, or a related field
  • 3+ years of experience in developing machine learning models and applying cheminformatics/bioinformatics and AI for structure-based drug design, toxicology assessment, mechanism prediction
  • Strong technical background in machine learning, deep learning, and statistical modeling with prior experience in applying these techniques to process, analyze and draw insights from complex datasets involving chemical compound structures and toxicity endpoints
  • Demonstrated programming proficiency in Python and experience in utilizing machine learning libraries
  • Demonstrated in-depth knowledge in toxicology, chemistry, chemical structure, QSAR, protein structure
  • Knowledge in omics analysis and systems biology is a plus
  • Demonstrated teamwork and project leadership skills to manage multiple projects on different timelines for stakeholders across the business
  • Excellent communication and presentation skills to different stakeholder audiences

Thank You!

Bhanendra S Singh
Vish Consulting Services(VCS)
Bhanendra @vishusa.com