OPUS 4 | Search

Molecular fragments chemoinformatics (2009)

Kuhn, Hubert ; Neumann, Stefan ; Steinbeck, Christoph ; Wittekindt, Carsten ; Zielesny, Achim

Creating chemo- & bioinformatics workflows, further developments within the CDK-Taverna Project (2008)

Kuhn, Thomas ; Zielesny, Achim ; Steinbeck, Christoph

New developments on the cheminformatics open workflow environment CDK-Taverna (2011)

Truszkowski, Andreas ; Jayaseelan, Kalai Vanii ; Neumann, Stefan ; Willighagen, Egon L. ; Zielesny, Achim ; Steinbeck, Christoph

CDK-Taverna: an open workflow environment for cheminformatics (2010)

Kuhn, Thomas ; Willighagen, Egon L. ; Zielesny, Achim ; Steinbeck, Christoph

A molecular fragment cheminformatics roadmap for mesoscopic simulation (2014)

Truszkowski, Andreas ; Daniel, Mirco ; Kuhn, Hubert ; Neumann, Stefan ; Steinbeck, Christoph ; Zielesny, Achim ; Epple, Matthias

ErtlFunctionalGroupsFinder: automated rule-based functional group detection with the Chemistry Development Kit (CDK) (2019)

Fritsch, Sebastian ; Neumann, Stefan ; Schaub, Jonas ; Steinbeck, Christoph ; Zielesny, Achim

Towards a comprehensive open computational support cycle for Molecular Fragment Dissipative Particle Dynamics (DPD) (2019)

Bänsch, Felix ; Steinbeck, Christoph ; Zielesny, Achim

ErtlFunctionalGroupsFinder: automated rule-based functional group detection with the Chemistry Development Kit (CDK) (2019)

Schaub, Jonas ; Fritsch, Sebastian ; Neumann, Stefan ; Steinbeck, Christoph ; Zielesny, Achim

Rule-based in-silico Fragmentation for the Analysis of Natural Product Chemical Space (2020)

Schaub, Jonas ; Bänsch, Felix ; Zielesny, Achim ; Steinbeck, Christoph

A new Approach to DPD Repulsion Parameter Estimation (2020)

Bänsch, Felix ; Daniel, Mirco ; Lanig, Harald ; Steinbeck, Christoph ; Zielesny, Achim