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Chemistry Python Jobs (NOW HIRING)

Topos Bio

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:

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:

Real Chemistry

AI Integration Engineer

Boston, MA · On-site +1

$110K - $120K/yr

At Real Chemistry, making the world a healthier place isn't just an aspiration-it's our everyday ... Experience with scripting or programming (e.g., Python, JavaScript, Ruby) * Familiarity with data ...

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How much do chemistry python jobs pay per hour?

As of Jun 3, 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 93% Full Time, 3% Part Time, and 4% Contract. Highlights an 84% Physical, 1% Hybrid, and 15% Remote job distribution, with an average salary of $121,932 per year, or $58.6 per hour.

Computational Chemist

Topos Bio

San Francisco, CA • On-site

Full-time

Posted 21 days ago

Job description

Topos Bio
At Topos Bio, we're pioneering drug discovery for intrinsically disordered proteins-targets that have eluded conventional approaches in neurodegeneration, oncology, and cardiometabolic disease.
We're seeking a Computational Chemist to help generate novel molecules for a variety of targets and collaborate closely with AI researchers and experimental scientists.
What you will do
  • Develop scalable workflows to generate and screen thousands of potential drug candidates
  • Design and run molecular dynamics simulations, applying enhanced sampling methods to characterize protein-ligand binding and conformational dynamics
  • Engineer and optimize data pipelines that handle large-scale molecular simulations and structure-based predictions
  • Build and optimize cheminformatics pipelines for compound filtering, property prediction, fingerprint-based similarity search, and chemical space analysis
  • Collaborate with AI researchers to incorporate simulation data into model training and inference pipelines
  • Bridge scientific rigor with practical results, ensuring computational protocols are both accurate and efficient
  • Communicate technical nuances to cross-functional teams, fostering a shared understanding of capabilities and limitations
  • Stay up to date with the latest research and breakthroughs in computational chemistry, generative models, and molecular simulation
  • Lead external scientific presentations to pharmaceutical partners; Communicate the team's computational approaches for both technical audiences and business partners
What we are looking for
  • PhD in Computational Biophysics, Computational Chemistry, or a related field
  • Experience with molecular modeling, simulation, and generative drug design
  • Proficiency with common computational biophysics software (e.g. AMBER, GROMACS, OpenMM, PLUMED, Schrödinger, OpenEye)
  • Strong background in cheminformatics: molecular fingerprints, QSAR/QSPR, property prediction, scaffold analysis, cheminformatics libraries (e.g., RDKit, OpenBabel)
  • Expert coding in at least one language (Python preferred)
  • Familiarity with HPC cluster or cloud computing environments, containerization, and workflow orchestration
  • Strong communication skills, with the ability to present complex ideas in clear terms
Preferred
  • Experience integrating machine learning techniques for molecular generation
  • Background in quantum chemistry methods (DFT, ab initio) and its application to biomolecular systems
  • Exposure to early-stage drug discovery programs, from target identification to lead optimization

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