CORINA Classic is a rule- and data-based program system that computes 3D chemical structures from a variety of connection table representations and file formats. Due to its speed, the robustness and reliability, its comprehensiveness and the quality of the generated 3D molecular models, CORINA Classic is widely adopted in academia and industry. Recently, the performance of CORINA Classic has been improved to convert more than 100 million compounds within a day on current commodity-type computer hardware. During the last two decades, CORINA Classic has been extended to perform other valuable tasks than 3D conversion for processing chemical structures to derive computational forms that can be used in subsequent experiments such as virtual screening or predictive model building. New functionalities have been implemented to support file type conversion, structure cleanup and standardization, multiple ring conformation and stereo isomer generation. The latter can be restricted using the enhanced stereo-chemical representation of the SD V3000 file format. Applications of CORINA Classic and its new functionalities will be presented

Performance improvements, new functionalities and applications of the 3D structure generator CORINA Classic

254th National Meeting (2017)

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