Dear All, We are pleased to announce a major release of mcule. It includes live-docking, property filtering, sampler filter, and a new table view.
Properties, such as logP, PSA, molar refractivity, number of rings, rotatable bonds, H-bond donors, H-bond acceptors, have been calculated by OpenBabel. Tautomer-dependent, FP2 fingerprint of OpenBabel is used for similarity searching by default. 3D structures provided as input for docking have been also generated by OpenBabel. We think that integrated OpenBabel components added real value to mcule.com, and we therefore would like to express our appreciation to all OpenBabel developers. In line with our software philosophy, we provide access to these OpenBabel functionalities free of charge with some limitations. For a more detailed description of the mcule release, click here: http://blog.mcule.com To get access to mcule, enter your e-mail address at: http://mcule.com Robert Kiss CSO mcule.com -- About mcule.com Mcule.com is an online drug discovery platform providing a carefully curated, up-to-date database of purchasable compounds integrated with searching and screening tools and a fast molecule procurement service. ------------------------------------------------------------------------------ Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
