Reworking Inverse Design in Homogeneous Catalysis

Progress has been made into refining the complex problem of inverse design of homogeneous catalysts and a program has been built to help ease the burden of handling organometallics. Comparison of reaction networking tools has been delayed by non-trivial installations, inflexible software and unavailability of working code. Currently, YARP from Zhao and Savoie is nearly ready for integration into a new reaction networker that considers a whole host of inputs. In making the software lab-user-friendly, it was anticipated that organometallic handling would require a condensed structural formulae reader which has now been built and is capable of providing SMILES and xyz formats.