Leaving us with fond memories, smiles, SMILES and, alas, tears: a tribute to David Weininger, 1952–2016

Journal of Computer-Aided Molecular Design (2018) 32:313–319 https://doi.org/10.1007/s10822-018-0104-3 EDITORIAL Leaving us with fond memories, smiles, SMILES and, alas, tears: a tribute to David Weininger, 1952–2016 Johann Gasteiger1 · Yvonne Martin2 · Anthony Nicholls3 · Tudor I. Oprea4 · Terry Stouch5 Received: 26 January 2018 / Accepted: 31 January 2018 / Published online: 3 February 2018 © Springer International Publishing AG, part of Springer Nature 2018 Abstract David Weininger’s career, accomplishments, genius, and friendship are warmly remembered by several of his colleagues, friends, and admirers. Introduction by the Editor Terry Stouch Have you known anyone who landed one of their planes on a Los Angeles freeway? Or, do you know anyone who bought a Mount Palomar telescope, transported it 900 miles, and installed it in their backyard (after building an observatory, of course)? Maybe you know someone who set up a chemistry lab at home and developed a procedure to remove xanthine derivatives from chocolate so that allergic friends could enjoy a treat? How about someone who meets high level, coat-and-tie executives at major pharmaceutical companies while wearing jeans, sandals and a tee shirt and was still able to make big deals? Lived in a barge in New Orleans? Or, perhaps you know someone who in short order * Terry Stouch turned a difficult technical task into a straightforward easyto-use approach that is now used worldwide and revolutionized the field of cheminformatics? It’s seldom we meet anyone who has done any one of these. But, if you know someone who has done all of them (and many more) then you knew David Weininger. I had the honor of knowing Dave and having some great conversations with him. I was always struck by his thoughtfulness and insight. I never knew him to back away from a discussion or to be without thoughtful comments. Dave was full of ideas. The JCAMD community was deeply saddened by Dave’s demise. I consider myself to have been little more than an acquaintance; however, the recollections that follow come from four of his close friends and colleagues and tell at least portions of the story of Dave from four different angles. It’s well worth your time to read them all—it’s not often that someone like Dave comes along. Johann Gasteiger So long, and thanks for all the SMILES Yvonne Martin Tudor Oprea Anthony Nicholls Tudor I. Oprea 1 Computer‑Chemie‑Centrum, University of ErlangenNuremberg, 91052 Erlangen, Germany 2 Martin Consulting, Waukegan, IL, USA 3 OpenEye Scientific Software, Santa Fe, NM, USA 4 The University of New Mexico, Albuquerque, NM, USA 5 Science For Solutions, LLC, West Windsor, NJ, USA David WeiningerPhD, born 5-August-1952 in Brooklyn, NY, died 2-November-2016 in Santa Fe, NM. Dave is survived by his brothers Art and Yohanan (John) Weininger. “It’s as if we’re in LA”, said Dave in May 2000, as he was leaning against one of the steel atoms representing the cognition enhancer, 10-tons steel molecule that he had engineered and build, a sculpture in front of the Daylight Chemical Information Systems building outside Santa Fe, NM. “On a clear day, you could see as far as the Humphreys peak”, he mused. The 3811 m peak is in Arizona, over 500 km away 13 Vol.:(0123456789) 314 and that day, Dave was complaining about the Cerro Grande fire that at the time was devastating the city of Los Alamos and its surrounding area. Fine-grained particles of ash were everywhere. It wasn’t very promising for the following stargazing party, but one was about to happen at his house. Indeed, many a Saturday near the new moon, children and adults alike found their way to the Stagecoach Observatory, an amateur astronomer’s dream that Dave designed and built on his property. Two telescopes—a small one for sighting brighter objects, and the 16-inch Meade motorized,computer controlled telescope, for looking at galaxies and other remote objects. Once, at his house on Garcia street, Dave had produced two pairs of Bushnell’s binoculars, to help us sight the Andromeda galaxy. But with his Meade telescope, Dave could follow the recession of Barnard’s star (a relatively “close” object, only 6-light years away)—a star in the Ophiuchus constellation that intrigued ancient astronomers as it kept moving among other (seemingly fixed) stars. The tale of two binoculars, and two telescopes, all belonging to Dave, the amateur astronomer, is a living memory that Dave never did anything halfheartedly. Indeed, Dave excelled in just about everything he set his mind to accomplish. An accomplished banjo- and guitar-playing musician, Dave developed a strong interest in acoustics and developed a new binaural recording system, because he found out that humans perceive sound as coming to the ear through the head, not just from the outside. He had his own music recording studio, complete with Argon-filled soundproof double-pane windows. A licensed pilot, he owned three aircraft, among which, a decommissioned Royal Airforce Jet Provost MK5A double-seat jet fighter, and a P68-TC Observer, a six-seats turbocharged Partenavia aircraft used for landscape survey. A licensed chef, he built a kitchen-sink inside a grand piano, because “everything happens around the kitchen”; he calculated the harmonics of the piano to figure out where to place the pipes. Next to the piano? A T-1 high-speed internet port, because “you never know when you need access to the web”. He was proud of his two-seater Chevy electric truck (he converted all his cars to electric engines), and he developed nine arrays of 16 solar panels (his “nine muses”), which generate 100 MW/year—which qualified his muses as a commercial power plant. Not one to do things halfway, Dave had studied everything about the tax incentives, selling excess electricity to the grid, and trading carbonoffsets on the international market. After acquiring a surplus mass spectrometer from Los Alamos National Laboratory, he figured out how to decaffeinate chocolate, playing with multiple extraction methods until he developed “caffeinefree chocolate”—technology that he later sold to Cadbury. Above all, he was a true visionary and pioneer in the field of chemical informatics. From a fast and efficient way to store 13 Journal of Computer-Aided Molecular Design (2018) 32:313–319 and query chemical structures (the linear notation language for chemical structures, SMILES and its associated substructure query language, SMARTS) to chemical-centric databases, Dave envisioned a new role for informatics in chemistry before cheminformatics was a concept. With Albert Leo, Dave wrote the first program that calculated LogPoct from structures in the late 1980s (known today as CLogP), as part of the Pomona College Medchem Project. In 1987, he started Daylight Chemical Information Systems with Josef Taitz. This company defined cheminformatics for two decades. Together with Jeff Blaney, Scott Dixon, Roger Sayle and Josef Taitz, he s (...truncated)