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Rdkit Python Jobs (NOW HIRING)

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Computational Chemist

San Francisco, CA · On-site

... RDKit, OpenBabel) * Expert coding in at least one language (Python preferred) * Familiarity with HPC cluster or cloud computing environments, containerization, and workflow orchestration * Strong ...

Vilya

Machine Learning Engineer

Seattle, WA

$154K - $174K/yr

Experience with Python scientific computing tools, such as numpy, scipy, pandas, etc. * Experience ... Familiarity with basic cheminformatics libraries and tools (RDKit, OpenBabel, PyMol, etc.) * An ...

Givaudan

Cheminformatics Scientist

Cincinnati, OH

$80K/yr

Advanced programming skills in Python or R, plus proficiency in an additional language, following coding best practices. * Experience with cheminformatics tools (e.g., RDKit, OpenEye) and molecular ...

Lilly

Advisor - Agent Research

San Francisco, CA · On-site

Integrate LLM reasoning with domain tools (RDKit, molecular graph ML, ELN/LIMS APIs, instrument ... Proficiency in Python and deep experience with ML/Deep Learning frameworks (e.g., PyTorch ...

1910

Computational Theoretical Chemist I

Boston, MA

Hands-on experience with Python and Bash scripting for automating workflows and data analysis * Familiarity with cheminformatics toolkits such as RDKit for molecular property prediction and data ...

Xenon7

Research Advisor, Computational Chemistry

Proficiency in cheminformatics toolkits (RDKit, OpenEye, or equivalent) and/or commercial CADD platforms (Schrödinger, MOE) * Strong programming skills in Python, with experience in scientific ...

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Rdkit Python information

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How much do rdkit python jobs pay per hour?

As of Jun 14, 2026, the average hourly pay for rdkit 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 the difference between Rdkit Python vs Chemoinformatics Software Developer?

AspectRdkit PythonChemoinformatics Software Developer
Required CredentialsPython programming, cheminformatics knowledge, basic chemistry backgroundComputer science or chemistry degree, programming skills, cheminformatics understanding
Work EnvironmentResearch labs, biotech, pharmaceutical companies, open-source projectsSoftware development teams, biotech firms, research institutions
Industry UsageData analysis, molecule modeling, property predictionDeveloping cheminformatics tools, software solutions, data management

Rdkit Python is primarily a cheminformatics library used for molecule analysis and modeling, while a Chemoinformatics Software Developer designs and builds software tools for chemical data management. Both roles require programming skills and chemistry knowledge but differ in focus: one is a specialized library, the other a software development position within the industry.

What is an RDKit Python developer?

An RDKit Python developer is a programmer who specializes in using the RDKit library with the Python programming language to perform cheminformatics tasks. RDKit is an open-source toolkit that enables the analysis and manipulation of chemical structures, including tasks such as molecule visualization, substructure searching, and property calculation. Developers in this role often work in pharmaceutical, biotech, or research organizations to build software solutions for drug discovery, chemical informatics, or molecular modeling. They typically have experience with Python programming, chemistry concepts, and data analysis.

What are the key skills and qualifications needed to thrive as an RDKit Python Developer, and why are they important?

To thrive as an RDKit Python Developer, a strong background in chemistry or cheminformatics, proficiency in Python programming, and familiarity with molecular modeling concepts are essential. Experience with RDKit, chemical informatics libraries, and related tools like Jupyter Notebooks or data analysis frameworks is typically required. Strong problem-solving, attention to detail, and effective communication skills help in collaborating with scientific teams and interpreting complex data. These skills are crucial for developing robust cheminformatics solutions, ensuring accurate data analysis, and advancing research or drug discovery projects.

What are the typical daily tasks for a professional using RDKit with Python in a cheminformatics role?

Professionals working with RDKit and Python in cheminformatics typically spend their days developing and optimizing workflows for molecular data analysis, such as calculating molecular descriptors, generating fingerprints, and performing substructure searches. They often collaborate with chemists and data scientists to preprocess chemical datasets, visualize molecular structures, and integrate RDKit functionality into larger pipelines for drug discovery or materials science projects. Additionally, maintaining and updating scripts, ensuring data quality, and troubleshooting code are important aspects of the role. Regular communication with cross-functional teams helps align computational efforts with research or business objectives.
Infographic showing various Rdkit Python job openings in the United States as of June 2026, with employment types broken down into 67% Full Time, and 33% Contract. Highlights an 100% Remote job distribution, with an average salary of $121,932 per year, or $58.6 per hour.

Machine Learning Engineer

Kanak Elite Services Inc

Bodega Bay, CA • Remote

Contractor

Posted 28 days ago

Job description

Hello There,

My name is Himanshu Sharma, and I serve as the Recruitment Lead at Kanak-IT INC. I am reaching out to share an excellent career opportunity for the role of Machine Learning Engineer with our esteemed client. If you are interested then please share your updated resume at Himanshu01@kanakits.com .

Job Description

Title:  Machine Learning Engineer
Location:  South San Francisco, CA  - hybrid role in Bay Arear
Position Type:  Contract 
 

Note: DO NOT SEND WITHOUT MOLECULAR EXPERIENCE, 

Work on ML workflows for molecular property prediction & generative modeling to accelerate drug discovery. 3–5 yrs esp. or PhD with publications in molecular design.

Must have Masters or PH.D. Must have experience in working environment or while getting Master’s or no to very little work exp with PH.D  in Molecular design. Need to have portfolio of their work or be published. Find me Machine Learning with Molecular experience in Bay Area or someone who will relocate as last resort. 
MindSource is looking for a Machine Learning Engineer to join our client's team in South San Francisco, CA.  They will be developing and deploying advanced computational methods for molecular design.  This is a 12-month hybrid contract.  

About the Role

  • Build pipelines for probabilistic molecular property prediction and Bayesian acquisition to power active learning–driven drug discovery.
  • Engineer workflows for molecular generative modeling and other innovative design approaches.
  • Collaborate with machine learning scientists, engineers, computational chemists, and biologists.
  • Partner with therapeutic development teams to analyze existing molecules and design new candidates.
  • Contribute to ongoing initiatives while driving new research directions.

Qualifications

  • PhD in Computer Science, Chemistry, Chemical Engineering, Computational Biology, Physics, or related quantitative field — OR MS + 3+ years of relevant industry experience.
  • Demonstrated expertise in production-ready ML workflows (e.g., PyTorch + Lightning + Weights & Biases).
  • Strong track record of achievement (e.g., high-impact first-author publication or equivalent).
  • Excellent written, visual, and verbal communication skills.

Preferred Experience

  • Knowledge of physical modeling (e.g., molecular dynamics) and cheminformatics (e.g., RDKit).
  • Background in molecular property prediction, computational chemistry, de novo drug design, medicinal chemistry, small molecule design, self-supervised learning, geometric deep learning, Bayesian optimization, probabilistic modeling, or statistical methods.
  • Hands-on experience with Python, PyTorch, Torch Geometric, PyTorch Lightning, RDKit, and BoTorch.
  • Public portfolio of computational projects (e.g., GitHub).