Cheminformatics Software Developer

Job Title

Cheminformatics Software Developer / Scientific Informatics Engineer

Position Summary

We seek an experienced and scientifically minded Cheminformatics Developer to build, extend, and maintain advanced chemical safety and predictive toxicology platforms. This role will work on decision tree / rule-based engines, scientific data interfaces, and integrating external source system data into a unified informatics environment. The successful candidate will combine deep domain knowledge in chemistry / toxicology with strong software-engineering skills and UI development capability.

Key Responsibilities

Develop, maintain, and extend cheminformatics / toxicology modules, including rule engine logic, decision-tree workflows, and risk-ranked summary reporting.

Collaborate with domain scientists (toxicologists, regulators) to translate their rules and decision logic into code (e.g., SMARTS, CRSML or equivalent).

Integrate data from external systems via APIs, file mapping, and schema transformation into ChemTunes.

Map, transform, and validate chemical substance metadata, ensuring consistency of identifiers (CAS, InChIKey, SMILES) and metadata attributes.

Maintain and optimize relational databases across multiple environments, including migrations, schema updates, indexing, and performance tuning.

Design, develop and enhance user interface components of an internal platform deployed as web-based application, enabling rule editing, visualization of chemical decision logic, interactive dashboards, and user workflows.

Document system architecture, data flow, mapping logic, decision rules, APIs, and UI behavior for scientific and technical audiences.

Write robust tests (unit, integration) and adopt software engineering best practices (version control, CI/CD, code review).

Required Qualifications

Domain

Requirements

Scientific / Domain

BS/MS/PhD in Chemistry, Toxicology, Computational Chemistry, or related field. Strong foundation in chemical structure representation and processing, ADMET, regulatory toxicology.

Cheminformatics / Toolkits

Experience working with toolkits such as RDKit, CDK, Open Babel, or proprietary chemotype libraries. Extensive knowledge of SMILES, SMARTS, InChI codes and keys, and SD files.

Rule & Decision Logic / CRSML

Knowledge or experience with chemical rule languages (e.g., CRSML, structural alert engines, rule-set logic).

Programming / Backend

Proficiency in languages like Python, Java, or C++. Experience with RESTful APIs, microservices, JSON/XML.

UI / Frontend

Experience with front-end technologies (React, Angular, Vue) to build or enhance scientific UIs and dashboards.

Databases / Data Modeling

Strong skills in relational databases (e.g., Oracle, PostgreSQL, or similar), schema design, migration, indexing. (Most people will not

Data Integration / ETL

Experience mapping external data schemas, building data pipelines, validating large datasets.

Documentation & Communication

Ability to produce clear technical documentation.

Software Engineering Practices

Version control (Git), CI/CD pipelines, automated test suites, code reviews.

Collaboration / Vendor Integration

Able to work cross-functionally with scientists, external vendors, and legacy systems.

Preferred Qualifications/Skills

Prior experience with predictive toxicology platforms (e.g., ChemTunes.ToxGPS or similar).

Experience with QSAR modeling, machine learning in chemistry, or in silico profiling.

Familiarity with regulatory and safety endpoints

Exposure to cloud infrastructure or containerization (Docker, Kubernetes).

Ability to lead or mentor junior engineers or scientists.

ABOUT US

Precise Software Solutions, Inc., an SBA 8(a) program participant, is an innovative small business with a proven record of success delivering quality services and solutions to government organizations. A CMMI Level 3 company, Precise serves as a trusted advisor to senior technology executives and helps government agencies enhance and expand their information technology capabilities. Precise helps their customers capitalize on the efficiencies offered by technological advancements and ensures the integrity of their IT systems and programs so they can perform their public mission more effectively. The company is known for delivering agile and innovative solutions and specializes in strategic consulting, system modernization and integration, digital transformation and experience, infrastructure and cloud implementation, and data management and analytics.

BENEFITS AND PERKS:

Comprehensive Health Benefits (Medical, Dental and Vision) including High-Deductible Health plan where company pays 100% of the deductible for your family.

Flexible Spending Accounts (FSA) & Health Savings Account (HSA)

Retirement Plan with 4% match and discretionary match at year end

Paid Time Off (PTO): 15 days of PTO accrued per year; 7 holidays+ 3 Floating holidays; 2 Innovation days (paid training days)

Short Term and Long-Term Disability

Paid Parental Leave

Paid Jury Duty leave

Life and AD&D Insurance

Critical Illness Insurance

Training and Development

Wellness Incentives & Discount programs

Employee Referral Program

Annual Charity Donation Match

Awards and Recognition

Equal Employment Opportunity Statement

Precise Software Solutions is committed to providing a workplace free from discrimination and harassment. All qualified applicants will receive consideration for employment without regard to race, color, religion, sex, pregnancy, age, national origin, disability, sexual orientation, gender identity or expression, marital status, genetic information, protected veteran status, or other legally protected status.

We are an inclusive organization and actively promote equality of opportunity for all with the right mix of talent, skills and potential. We expect every member of the Precise community to do their part to cultivate and maintain an environment where everyone has the opportunity to feel included and is afforded the respect and dignity they deserve.