<div dir="ltr">Hi,<div><br></div><div>You can use cclib to parse the data you've found. Here's a page describing the various attributes available: <a href="http://cclib.github.io/data.html">http://cclib.github.io/data.html</a>. For instance, the atomic numbers of all atoms are available in the atomnos attribute of a ccData instance.</div><div><br></div><div>Best regards,</div><div><br></div><div>Adam</div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr">On Tue, Mar 14, 2017 at 1:13 AM Saisankar Gochhayat <<a href="mailto:saisankargochhayat@gmail.com">saisankargochhayat@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr" class="gmail_msg">Hey ,<div class="gmail_msg">This is regarding the REST API i am supposed to make for Open Chemistry , i understood the requirements of the project . I was thinking of making a sample REST API example to include in my proposal . I was going through the <a href="https://github.com/cclib/cclib-data" class="m_-8076040199121914817gmail-m_-8664685459751175764gmail_msg gmail_msg" style="font-size:13px" target="_blank">https://github.com/cclib/cclib-data</a> , if you could kindly guide me where to find the necessary data (chemical formula , atomic number , etc) to seed my database.</div><div class="gmail_msg">Kind Regards,</div><div class="gmail_msg">Saisankar Gochhayat</div></div><div class="gmail_extra gmail_msg"><br class="gmail_msg"><div class="gmail_quote gmail_msg"></div></div><div class="gmail_extra gmail_msg"><div class="gmail_quote gmail_msg">On 10 March 2017 at 22:50, Adam Tenderholt <span dir="ltr" class="gmail_msg"><<a href="mailto:atenderholt@gmail.com" class="gmail_msg" target="_blank">atenderholt@gmail.com</a>></span> wrote:<br class="gmail_msg"></div></div><div class="gmail_extra gmail_msg"><div class="gmail_quote gmail_msg"><blockquote class="gmail_quote gmail_msg" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr" class="gmail_msg"><div class="m_-8076040199121914817m_-8664685459751175764gmail_msg gmail_msg" style="color:rgb(33,33,33);font-size:13px">Hi,</div><div class="m_-8076040199121914817m_-8664685459751175764gmail_msg gmail_msg" style="color:rgb(33,33,33);font-size:13px"><br class="gmail_msg"></div><div class="m_-8076040199121914817m_-8664685459751175764gmail_msg gmail_msg" style="color:rgb(33,33,33);font-size:13px">Thank you for your interest in Open Chemistry. The<span class="m_-8076040199121914817m_-8664685459751175764inbox-inbox-Apple-converted-space gmail_msg"> </span><span class="m_-8076040199121914817m_-8664685459751175764inbox-inbox-lG gmail_msg" style="background-color:rgba(251,246,167,0.498039);outline:transparent dashed 1px">project</span><span class="m_-8076040199121914817m_-8664685459751175764inbox-inbox-Apple-converted-space gmail_msg"> </span>you've mentioned is basically completely new, at least as far as I know, so I think it makes sense to put together a simple website that uses some of the building blocks from Open Chemistry.</div><div class="m_-8076040199121914817m_-8664685459751175764gmail_msg gmail_msg" style="color:rgb(33,33,33);font-size:13px"><br class="m_-8076040199121914817m_-8664685459751175764gmail_msg gmail_msg"></div><div class="m_-8076040199121914817m_-8664685459751175764gmail_msg gmail_msg" style="color:rgb(33,33,33);font-size:13px">For instance, you could create a REST API that returns basic information about molecules in a database (e.g. chemical formula, number of atoms, etc.). You'd seed your database using existing data from the cclib<span class="m_-8076040199121914817m_-8664685459751175764inbox-inbox-Apple-converted-space gmail_msg"> </span><span class="m_-8076040199121914817m_-8664685459751175764inbox-inbox-lG gmail_msg" style="background-color:rgba(251,246,167,0.498039);outline:transparent dashed 1px">project</span> <a href="https://github.com/cclib/cclib-data" class="m_-8076040199121914817m_-8664685459751175764gmail_msg gmail_msg" target="_blank">https://github.com/cclib/cclib-data</a>. Other useful features include:</div><div class="m_-8076040199121914817m_-8664685459751175764gmail_msg gmail_msg" style="color:rgb(33,33,33);font-size:13px"><br class="m_-8076040199121914817m_-8664685459751175764gmail_msg gmail_msg"></div><div class="m_-8076040199121914817m_-8664685459751175764gmail_msg gmail_msg" style="color:rgb(33,33,33);font-size:13px">* implement a HTML/JS interface that displays the molecule in 3D using 3Dmol.js (<a href="http://3dmol.csb.pitt.edu/index.html" class="m_-8076040199121914817m_-8664685459751175764gmail_msg gmail_msg" target="_blank">http://3dmol.csb.pitt.edu/index.html</a>)</div><div class="m_-8076040199121914817m_-8664685459751175764gmail_msg gmail_msg" style="color:rgb(33,33,33);font-size:13px">* implement a PUT method to upload brand new files (cclib parses results into the database)</div><div class="m_-8076040199121914817m_-8664685459751175764gmail_msg gmail_msg" style="color:rgb(33,33,33);font-size:13px">* Dockerize your app so it can be easily shared</div><div class="m_-8076040199121914817m_-8664685459751175764gmail_msg gmail_msg" style="color:rgb(33,33,33);font-size:13px"><br class="m_-8076040199121914817m_-8664685459751175764gmail_msg gmail_msg"></div><div class="m_-8076040199121914817m_-8664685459751175764gmail_msg gmail_msg" style="color:rgb(33,33,33);font-size:13px">Finally, make sure to read over guideline for applying to GSoC with Open Chemistry: <a href="http://wiki.openchemistry.org/Applying_to_GSoC" class="m_-8076040199121914817m_-8664685459751175764gmail_msg gmail_msg" target="_blank">http://wiki.openchemistry.org/Applying_to_GSoC</a></div><div class="m_-8076040199121914817m_-8664685459751175764gmail_msg gmail_msg" style="color:rgb(33,33,33);font-size:13px"><br class="m_-8076040199121914817m_-8664685459751175764gmail_msg gmail_msg"></div><div class="m_-8076040199121914817m_-8664685459751175764gmail_msg gmail_msg" style="color:rgb(33,33,33);font-size:13px">Best regards,</div><div class="m_-8076040199121914817m_-8664685459751175764gmail_msg gmail_msg" style="color:rgb(33,33,33);font-size:13px"><br class="m_-8076040199121914817m_-8664685459751175764gmail_msg gmail_msg"></div><div class="m_-8076040199121914817m_-8664685459751175764gmail_msg gmail_msg" style="color:rgb(33,33,33);font-size:13px">Adam</div><div class="gmail_msg"><br class="gmail_msg"></div><br class="gmail_msg"><div class="gmail_quote gmail_msg"><div class="gmail_msg"><div class="m_-8076040199121914817h5 gmail_msg"><div dir="ltr" class="gmail_msg">On Fri, Mar 10, 2017 at 7:34 AM Saisankar Gochhayat <<a href="mailto:saisankargochhayat@gmail.com" class="gmail_msg" target="_blank">saisankargochhayat@gmail.com</a>> wrote:<br class="gmail_msg"></div></div></div><blockquote class="gmail_quote gmail_msg" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="gmail_msg"><div class="m_-8076040199121914817h5 gmail_msg"><div dir="ltr" class="m_-8076040199121914817m_-8664685459751175764gmail_msg gmail_msg"><span style="font-size:12.8px" class="m_-8076040199121914817m_-8664685459751175764gmail_msg gmail_msg">Hello , </span><div style="font-size:12.8px" class="m_-8076040199121914817m_-8664685459751175764gmail_msg gmail_msg"> I am Sai sankar Gochhayat . I am a CS Undergrad in CET , Bhubaneswar . I currently in Sophomore year , going to complete my Bachelors degree by 2018.</div><div style="font-size:12.8px" class="m_-8076040199121914817m_-8664685459751175764gmail_msg gmail_msg"> I have worked on Javascript and Python on a number of Web development projects. I have experience with D3.js , ejs , Scikit Learn , bootstrap , and a number of popular libraries. I am comfortable in making REST api's and working on Flask.</div><div style="font-size:12.8px" class="m_-8076040199121914817m_-8664685459751175764gmail_msg gmail_msg"> I keen to work on Project: Computational Chemistry Web Repository . I looking for guidance in this field .</div><div style="font-size:12.8px" class="m_-8076040199121914817m_-8664685459751175764gmail_msg gmail_msg"> I want to dedicate my summer of 2017 working for Google summer of code and i haven't taken up any other work.</div><div style="font-size:12.8px" class="m_-8076040199121914817m_-8664685459751175764gmail_msg gmail_msg"><br class="m_-8076040199121914817m_-8664685459751175764gmail_msg gmail_msg"></div><div style="font-size:12.8px" class="m_-8076040199121914817m_-8664685459751175764gmail_msg gmail_msg">Thank you,</div><div style="font-size:12.8px" class="m_-8076040199121914817m_-8664685459751175764gmail_msg gmail_msg">Sai sankar Gochhayat</div><div style="font-size:12.8px" class="m_-8076040199121914817m_-8664685459751175764gmail_msg gmail_msg"><a href="mailto:saisankargochhayat@github.io" class="m_-8076040199121914817m_-8664685459751175764gmail_msg gmail_msg" target="_blank">saisankargochhayat@github.io</a></div><div style="font-size:12.8px" class="m_-8076040199121914817m_-8664685459751175764gmail_msg gmail_msg">hangout handle-saisankargochhayat<br clear="all" class="m_-8076040199121914817m_-8664685459751175764gmail_msg gmail_msg"><div class="m_-8076040199121914817m_-8664685459751175764gmail_msg gmail_msg">Phn No. -<a href="tel:+91%2088951%2073255" value="+918895173255" class="m_-8076040199121914817m_-8664685459751175764gmail_msg gmail_msg" target="_blank">+918895173255</a></div></div><div class="m_-8076040199121914817m_-8664685459751175764gmail_msg gmail_msg"><br class="m_-8076040199121914817m_-8664685459751175764gmail_msg gmail_msg"></div>
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