alvaDesc Integrations

The core of extensible programming is defining functions. Python allows mandatory and optional arguments, keyword arguments, and even arbitrary argument lists. Whether you're new to programming or an experienced developer, it's easy to learn and use Python. Python can be easy to pick up whether you're a first-time programmer or you're experienced with other languages. The following pages are a useful first step to get on your way to writing programs with Python! The community hosts conferences and meetups to collaborate on code, and much more. Python's documentation will help you along the way, and the mailing lists will keep you in touch. The Python Package Index (PyPI) hosts thousands of third-party modules for Python. Both Python's standard library and the community-contributed modules allow for endless possibilities.

alvaModel is a software tool for building, validating, comparing, and applying QSAR and QSPR models. It supports regression and classification workflows based on molecular descriptors and fingerprints, with a strong focus on model transparency, interpretability, and scientific robustness. The software includes multiple data splitting strategies, variable selection methods, modeling algorithms, and comprehensive internal and external validation procedures. alvaModel provides diagnostic plots, applicability domain analysis, and model comparison tools to support the identification of reliable and predictive models. Designed according to best practices in chemometrics, alvaModel facilitates the development of interpretable models consistent with the OECD principles for QSAR validation, making it suitable for research and regulatory-oriented applications. The graphical interface guides users through the entire modeling workflow while allowing full control over each modeling step.

alvaBuilder is a no-code de novo molecular design software for generating novel chemical structures that satisfy user-defined structural, physicochemical, and modeling constraints. It enables the creation of new molecules starting from scratch or by evolving existing structures using fragment-based and rule-driven approaches. alvaBuilder integrates seamlessly with QSAR/QSPR workflows, allowing users to guide molecule generation using predictive models, descriptor ranges, and property targets. The software supports medicinal chemistry, lead optimization, and virtual screening tasks by efficiently exploring chemical space while maintaining chemical feasibility and interpretability. alvaBuilder is designed for research and industrial applications where transparent, controllable, and reproducible molecular generation is required.

One enterprise-grade software platform, two complementary tools. Open source KNIME Analytics Platform for creating data science and commercial KNIME Server for productionizing data science. KNIME Analytics Platform is the open source software for creating data science. Intuitive, open, and continuously integrating new developments, KNIME makes understanding data and designing data science workflows and reusable components accessible to everyone. KNIME Server is the enterprise software for team-based collaboration, automation, management, and deployment of data science workflows as analytical applications and services. Non experts are given access to data science via KNIME WebPortal or can use REST APIs. Do even more with your data using extensions for KNIME Analytics Platform. Some are developed and maintained by us at KNIME, others by the community and our trusted partners. We also have integrations with many open source projects.