Chemistry Software: Free vs Paid

It occurred to me the other day that much of the software I use for chemistry work related things are freeware.  It also occurred to me that in each case, I also have  a paid for version.  But how do they really compare?

1. Chemical Structure Drawing:

I have ChemOffice 2005 (paid), ACD Labs 12.0 (free but not installed as a structure editor), Accelyrs DS Visualizer 2.0 (free for academic use), Symyx Draw 3.2 (free for academic use) and Avogadro (free, technically molecular modelling rather than structure drawing).    I find ChemOffice best for drawing structures suitable for publication, but Symyx (when it doesn’t crash my computer) best for drawing presentation structures – it colours atoms by type and seems to just look better.  I’ve generally always used ISIS draw and as Symyx draw is the latest version, I’m more comfortable with the interface when it works.  Accelyrs DS Visualizer is for making pretty pictures for posters and presentations, as is Avogadro.  I’ve used ACD Labs 12.0 a couple of times for structure drawing but haven’t spent enough time on it to really understand the interface.  I’d say there is little benefit for average use in having the paid for software here.  I don’t doubt however that ChemOffice (and the newer versions) have more functionality than the freeware.  We’ve had a few issues installing Symyx draw on computers – we recommended it as the freeware of choice for undergraduates last year but as a significant number of them couldn’t get it to install, we now recommend either ACD Labs or Symyx.   I  should note I used to use Materials Studio from Accelyrs for molecular modelling.

2. NMR Analysis

I have MestReNova with the NMR and NMR predict plugins (paid), the old Mestrec 2.3 for NMR data processing (free but no longer available I think), and the ACD Labs 12.0 package that can also process NMR data (fee).    I’m pretty familiar with the old Mestrec 2.3 for opening NMR data files, expanding, integrating and other processing aspects.  I tend to use MestReNova now for that, but it was mainly purchased to simulate multinuclear NMR spectra for use in teaching (particularly those nuclei that I can’t  run myself – 29Si etc).  It is very good at producing high quality spectra for use in assessments.  ACD Labs 12.0 looks quite good for NMR processing and I’ll probably recommend it to students once I get the hang of it myself.

3. Reference Management

I have EndNote X (paid) and  Mendeley (free).  I’ve used Reference Manager (paid) in the past and have tried various online reference managers when institutional subscriptions have allowed.   I really like Mendeley because of the meta-data extraction feature.  Basically if you have a folder full of PDFs of journal articles (and lets face it, who doesn’t!) get the program to import them and it will attempt to get the necessary reference data from the files.  It doesn’t get them all right, but the accuracy is increasing all the time.  It saves hours of having to manually type in author names, and also offers title search or DOI lookup to complete the fields.    As a cite-while-you-type program, I’d say its got a little way to go yet, but I’m very happy with it as reference management software.   It has a number of social features where you can share references with a small group.  I don’t use this at the moment, but may consider it in the future to save new students having to search for their own references and rediscovering the wheel with each new group member.  (I mean postgrad students – for undergrads it’s a valuable exercise).

Links:

Mendeley

ACD Labs

Avogadro

Mestrelab Research

Symyx

Accelyrs

Comments please!